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Molecule
4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid, 3,3-Dimethyl-7-Oxo-6-[(Phenylacetyl)Amino]- (2S,5R,6R)-, Compd. With 2-(Diethylamino)Ethyl 4-Aminobenzoate, Hydrate (1:1:1)
CAS: 6130-64-9 · C29H40N4O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6130-64-9
- Molecular Formula
- C29H40N4O7S
- Molecular Mass
- 588.73 g/mol
Identifiers
CAS Registry Number
6130-64-9
SMILES
CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CCN(CC)CCOC(=O)c1ccc(N)cc1.O
InChI Key
KZDCMKVLEYCGQX-UDPGNSCCSA-N
InChI
InChI=1S/C16H18N2O4S.C13H20N2O2.H2O/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3;1H2/t11-,12+,14-;;/m1../s1
Names and Synonyms
- 4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid, 3,3-Dimethyl-7-Oxo-6-[(Phenylacetyl)Amino]- (2S,5R,6R)-, Compd. With 2-(Diethylamino)Ethyl 4-Aminobenzoate, Hydrate (1:1:1) Systematic Name
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- (2S,5R,6R)-, compd. with 2-(diethylamino)ethyl 4-aminobenzoate, hydrate (1:1:1) Synonym
- Benzylpenicillin procaine monohydrate Synonym
- Procaine penicillin G hydrate Synonym
- Procaine penicillin G monohydrate Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-, compd. with 2-(diethylamino)ethyl p-aminobenzoate (1:1), monohydrate Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- [2S-(2α,5α,6β)]-, compd. with 2-(diethylamino)ethyl 4-aminobenzoate (1:1), monohydrate Synonym
- 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- (2S,5R,6R)-, compd. with 2-(diethylamino)ethyl 4-aminobenzoate (1:1), monohydrate Synonym
- Benzoic acid, p-amino-, 2-(diethylamino)ethyl ester, mono[3,3-dimethyl-7-oxo-6-(2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate], monohydrate Synonym
- Benzoic acid, 4-amino-, 2-(diethylamino)ethyl ester, mono[[2S-(2α,5α,6β)]-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate], monohydrate Synonym
- Benzoic acid, 4-amino-, 2-(diethylamino)ethyl ester, mono[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate], monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 588.73 g/mol | CAS Common Chemistry |
| 588.7270000000003 g/mol | RDKit | |
| 588.727 g/mol | RDKit | |
| 588.72 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCCN(CC)CC)C1=CC=C(N)C=C1.O=C(O)C1N2C(=O)C(NC(=O)CC=3C=CC=CC3)C2SC1(C)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C16H18N2O4S.C13H20N2O2.H2O/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);5-8H,3-4,9-10,14H2,1-2H3;1H2/t11-,12+,14-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KZDCMKVLEYCGQX-UDPGNSCCSA-N | CAS Common Chemistry |
| Name | 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]- (2S,5R,6R)-, compd. with 2-(diethylamino)ethyl 4-aminobenzoate, hydrate (1:1:1) | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 177.26000000000002 Ų | RDKit |
| 177.26 Ų | RDKit | |
| 179.83 Ų | chempirical lib | |
| LogP | 2.6438000000000006 | RDKit |
| 2.6438 | RDKit | |
| Molar Refractivity | 160.2642999999998 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4483 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 588.26177062 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 588.73 g/mol. Edit any field — others recompute live.
