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Cloxacillin Benzathine
CAS: 23736-58-5 | C35H38ClN5O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23736-58-5
Molecular Formula:
C35H38ClN5O5S
Molecular Mass:
676.24 g/mol
Names and Synonyms:
Cloxacillin Benzathine
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)-, compd. with N,N′-bis(phenylmethyl)-1,2-ethanediamine (2:1)
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[3-(o-chlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-, compd. with N,N′-dibenzylethylenediamine (2:1)
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-, [2S-(2α,5α,6β)]-, compd. with N,N′-bis(phenylmethyl)-1,2-ethanediamine (2:1)
Ethylenediamine, N,N′-dibenzyl-, bis[6-[3-(o-chlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate]
Ethylenediamine, N,N′-dibenzyl-, bis[6-[3-(o-chlorophenyl)-5-methyl-4-isoxazolecarboxamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-1-carboxylate]
1,2-Ethanediamine, N,N′-bis(phenylmethyl)-, bis[[2S-(2α,5α,6β)]-6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-1-carboxylate]
1,2-Ethanediamine, N,N′-bis(phenylmethyl)-, bis[(2S,5R,6R)-6-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-1-carboxylate]
Cloxacillin benzathine
Benzathine cloxacillin
Cloxacillin benzathin
Boviclox
Orbenin Dry Cow
Opticlox
Dry-Clox
Triclox
Noroclox DC
Identifiers:
SMILES:
Cc1onc(-c2ccccc2Cl)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O.c1ccc(CNCCNCc2ccccc2)cc1
InChI:
InChI=1S/C19H18ClN3O5S.C16H20N2/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);1-10,17-18H,11-14H2/t13-,14+,17-;/m1./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 676.24 g/mol | CAS Common Chemistry |
| 676.239 g/mol | RDKit | |
| 675.2282179959999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1N2C(=O)C(NC(=O)C=3C(=NOC3C)C=4C=CC=CC4Cl)C2SC1(C)C.C=1C=CC(=CC1)CNCCNCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H18ClN3O5S.C16H20N2/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27);1-10,17-18H,11-14H2/t13-,14+,17-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OUMOALQYXBRQFX-SLINCCQESA-N | CAS Common Chemistry |
| Name | Cloxacillin benzathine | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 140.29 Ų | RDKit |
| LogP | 5.689520000000005 | RDKit |
| Molar Refractivity | 184.66499999999957 | RDKit |
