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3-[(3-Cholamidopropyl)Dimethylammonio]-2-Hydroxy-1-Propanesulfonate
CAS: 82473-24-3 | C32H58N2O8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82473-24-3
Molecular Formula:
C32H58N2O8S
Molecular Mass:
630.89 g/mol
Names and Synonyms:
3-[(3-Cholamidopropyl)Dimethylammonio]-2-Hydroxy-1-Propanesulfonate
1-Propanaminium, 2-hydroxy-N,N-dimethyl-3-sulfo-N-[3-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]propyl]-, inner salt
Cholane, 1-propanaminium deriv.
CHAPSO
3-[(3-Cholamidopropyl)dimethylammonio]-2-hydroxy-1-propanesulfonate
Identifiers:
SMILES:
C[C@H](CCC(O)=NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChI:
InChI=1S/C32H58N2O8S/c1-20(7-10-29(39)33-13-6-14-34(4,5)18-23(36)19-43(40,41)42)24-8-9-25-30-26(17-28(38)32(24,25)3)31(2)12-11-22(35)15-21(31)16-27(30)37/h20-28,30,35-38H,6-19H2,1-5H3,(H-,33,39,40,41,42)/t20-,21+,22-,23?,24-,25+,26+,27-,28+,30+,31+,32-/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 | 630.89 g/mol | CAS Common Chemistry |
| 630.8890000000001 g/mol | RDKit | |
| 630.391387816 g/mol | RDKit | |
| Canonical SMILES | O=C(NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-])CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C | CAS Common Chemistry |
| InChI | InChI=1S/C32H58N2O8S/c1-20(7-10-29(39)33-13-6-14-34(4,5)18-23(36)19-43(40,41)42)24-8-9-25-30-26(17-28(38)32(24,25)3)31(2)12-11-22(35)15-21(31)16-27(30)37/h20-28,30,35-38H,6-19H2,1-5H3,(H-,33,39,40,41,42)/t20-,21+,22-,23?,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GUQQBLRVXOUDTN-XOHPMCGNSA-N | CAS Common Chemistry |
| Name | 3-[(3-Cholamidopropyl)dimethylammonio]-2-hydroxy-1-propanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 170.70999999999998 Ų | RDKit |
| LogP | 2.6932000000000027 | RDKit |
| Molar Refractivity | 164.36259999999976 | RDKit |
