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Molecule
Bupivacaine Hydrochloride
CAS: 14252-80-3 · C18H29ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14252-80-3
- Molecular Formula
- C18H29ClN2O
- Molecular Mass
- 324.90 g/mol
Identifiers
CAS Registry Number
14252-80-3
SMILES
CCCCN1CCCCC1C(O)=Nc1c(C)cccc1C.Cl
InChI Key
SIEYLFHKZGLBNX-UHFFFAOYSA-N
InChI
InChI=1S/C18H28N2O.ClH/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H
Names and Synonyms
- Bupivacaine Hydrochloride Common Name
- 2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-, hydrochloride (1:1) Synonym
- 2′,6′-Pipecoloxylidide, 1-butyl-, monohydrochloride Synonym
- 2-Piperidinecarboxamide, 1-butyl-N-(2,6-dimethylphenyl)-, monohydrochloride Synonym
- 2′,6′-Pipecoloxylidide, 1-butyl-, hydrochloride Synonym
- Bupivacaine hydrochloride Synonym
- LAC 43 Synonym
- Marcaine hydrochloride Synonym
- (±)-Bupivacaine hydrochloride Synonym
- Marcaina Synonym
- AH 2250 Synonym
- Sensorcaine Synonym
- Bicain Synonym
- NovaBupi Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.90 g/mol | CAS Common Chemistry |
| 324.896 g/mol | RDKit | |
| 324.893 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(NC=1C(=CC=CC1C)C)C2N(CCCC)CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H28N2O.ClH/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3;/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21);1H | CAS Common Chemistry |
| InChI Key | InChIKey=SIEYLFHKZGLBNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255-256 °C | CAS Common Chemistry |
| Name | Bupivacaine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.83 Ų | RDKit |
| 35.6 Ų | chempirical lib | |
| LogP | 4.967840000000005 | RDKit |
| 4.9678 | RDKit | |
| 5.21 | chempirical lib | |
| Molar Refractivity | 97.00780000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 324.196841228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 324.90 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H29ClN2O.
