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Colesevelam Hydrochloride
CAS: 182815-44-7 | C31H67Cl3N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
182815-44-7
Molecular Formula:
C31H67Cl3N4O
Molecular Mass:
618.26 g/mol
Names and Synonyms:
Colesevelam Hydrochloride
1-Hexanaminium, N,N,N-trimethyl-6-(2-propen-1-ylamino)-, chloride (1:1), polymer with 2-(chloromethyl)oxirane, 2-propen-1-amine and N-2-propen-1-yl-1-decanamine, hydrochloride
1-Hexanaminium, N,N,N-trimethyl-6-(2-propenylamino)-, chloride, polymer with (chloromethyl)oxirane, 2-propen-1-amine and N-2-propenyl-1-decanamine, hydrochloride
Oxirane, (chloromethyl)-, polymer with 2-propen-1-amine, N-2-propenyl-1-decanamine and N,N,N-trimethyl-6-(2-propenylamino)-1-hexanaminium chloride, hydrochloride
2-Propen-1-amine, polymer with (chloromethyl)oxirane, N-2-propenyl-1-decanamine and N,N,N-trimethyl-6-(2-propenylamino)-1-hexanaminium chloride, hydrochloride
1-Decanamine, N-2-propenyl-, polymer with (chloromethyl)oxirane, 2-propen-1-amine and N,N,N-trimethyl-6-(2-propenylamino)-1-hexanaminium chloride, hydrochloride
CholestaGel
Colesevelam hydrochloride
GT 31-104HB
GT 31-104
Welchol
Identifiers:
SMILES:
C=CCN.C=CCNCCCCCCCCCC.C=CCNCCCCCC[N+](C)(C)C.Cl.ClCC1CO1.[Cl-]
InChI:
InChI=1S/C13H27N.C12H27N2.C3H5ClO.C3H7N.2ClH/c1-3-5-6-7-8-9-10-11-13-14-12-4-2;1-5-10-13-11-8-6-7-9-12-14(2,3)4;4-1-3-2-5-3;1-2-3-4;;/h4,14H,2-3,5-13H2,1H3;5,13H,1,6-12H2,2-4H3;3H,1-2H2;2H,1,3-4H2;2*1H/q;+1;;;;/p-1
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 | 618.26 g/mol | CAS Common Chemistry |
| 618.2630000000001 g/mol | RDKit | |
| 616.438045804 g/mol | RDKit | |
| Canonical SMILES | [Cl-].Cl.ClCC1OC1.C=CCN.C=CCNCCCCCCCCCC.C=CCNCCCCCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H27N.C12H27N2.C3H5ClO.C3H7N.2ClH/c1-3-5-6-7-8-9-10-11-13-14-12-4-2;1-5-10-13-11-8-6-7-9-12-14(2,3)4;4-1-3-2-5-3;1-2-3-4;;/h4,14H,2-3,5-13H2,1H3;5,13H,1,6-12H2,2-4H3;3H,1-2H2;2H,1,3-4H2;2*1H/q;+1;;;;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VTAKZNRDSPNOAU-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Colesevelam hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 22 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 62.61 Ų | RDKit |
| LogP | 4.112200000000006 | RDKit |
| Molar Refractivity | 177.0701999999995 | RDKit |
