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Molecule
Lappaconitine Hydrobromide
CAS: 97792-45-5 · C32H45BrN2O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97792-45-5
- Molecular Formula
- C32H45BrN2O8
- Molecular Mass
- 665.62 g/mol
Identifiers
CAS Registry Number
97792-45-5
SMILES
Br.CCN1C[C@]2(OC(=O)c3ccccc3N=C(C)O)CC[C@H](OC)[C@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC
InChI Key
CFFYROOPXPKMEQ-OZYFLGRMSA-N
InChI
InChI=1S/C32H44N2O8.BrH/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5;/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35);1H/t19-,20+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+;/m1./s1
Names and Synonyms
- Lappaconitine Hydrobromide Common Name
- Aconitane-4,8,9-triol, 20-ethyl-1,14,16-trimethoxy-, 4-[2-(acetylamino)benzoate], hydrobromide (1:1), (1α,14α,16β)- Synonym
- Aconitane-4,8,9-triol, 20-ethyl-1,14,16-trimethoxy-, 4-[2-(acetylamino)benzoate], monohydrobromide, (1α,14α,16β)- Synonym
- 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-4,8,9-triol deriv. Synonym
- Lappaconitine hydrobromide Synonym
- Allapinine Synonym
- Allafort Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 665.62 g/mol | CAS Common Chemistry |
| 665.6220000000003 g/mol | RDKit | |
| 665.622 g/mol | RDKit | |
| Canonical SMILES | Br.O=C(OC12CN(CC)C3C4CC1C3(C(OC)CC2)C5CC6C(OC)CC4(O)C5(O)C6OC)C=7C=CC=CC7NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H44N2O8.BrH/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5;/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35);1H/t19-,20+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CFFYROOPXPKMEQ-OZYFLGRMSA-N | CAS Common Chemistry |
| Melting Point | 223-226 °C (decomp) | CAS Common Chemistry |
| Name | Lappaconitine hydrobromide | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 130.28 Ų | RDKit |
| 130.05 Ų | chempirical lib | |
| LogP | 3.4490000000000025 | RDKit |
| 3.449 | RDKit | |
| Molar Refractivity | 163.11189999999968 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 664.2359285 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 = 665.62 g/mol. Edit any field — others recompute live.
