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Molecule
Chaps Detergent
CAS: 75621-03-3 · C32H58N2O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 75621-03-3
- Molecular Formula
- C32H58N2O7S
- Molecular Mass
- 614.89 g/mol
Identifiers
CAS Registry Number
75621-03-3
SMILES
C[C@H](CCC(O)=NCCC[N+](C)(C)CCCS(=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 Key
UMCMPZBLKLEWAF-BCTGSCMUSA-N
InChI
InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
Names and Synonyms
- Chaps Detergent Common Name
- 1-Propanaminium, N,N-dimethyl-N-(3-sulfopropyl)-3-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, inner salt Synonym
- Cholane, 1-propanaminium deriv. Synonym
- CHAPS Synonym
- 3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfonate Synonym
- 3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulphonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 614.89 g/mol | CAS Common Chemistry |
| 614.8900000000002 g/mol | RDKit | |
| 614.883 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/CHAPS_detergent | CAS Common Chemistry |
| Canonical SMILES | O=C(NCCC[N+](C)(C)CCCS(=O)(=O)[O-])CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C | CAS Common Chemistry |
| InChI | InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UMCMPZBLKLEWAF-BCTGSCMUSA-N | CAS Common Chemistry |
| Name | 3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfonate | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 150.48 Ų | RDKit |
| LogP | 3.722400000000003 | RDKit |
| 3.7224 | RDKit | |
| Molar Refractivity | 162.97279999999978 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9688 | RDKit |
| 0.97 | chempirical lib | |
| Exact Mass | 614.396473196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 614.89 g/mol. Edit any field — others recompute live.
