This is an old revision of this page, as edited by Beetstra (talk | contribs) at 16:24, 9 January 2012 (Saving copy of the {{chembox}} taken from revid 469888543 of page CHAPS_detergent for the Chem/Drugbox validation project (updated: 'StdInChI', 'StdInChIKey').). The present address (URL) is a permanent link to this revision, which may differ significantly from the current revision.
Revision as of 16:24, 9 January 2012 by Beetstra (talk | contribs) (Saving copy of the {{chembox}} taken from revid 469888543 of page CHAPS_detergent for the Chem/Drugbox validation project (updated: 'StdInChI', 'StdInChIKey').)(diff) ← Previous revision | Latest revision (diff) | Newer revision → (diff) | This page contains a copy of the infobox ({{chembox}}) taken from revid 469888543 of page CHAPS_detergent with values updated to verified values. |
{{Chembox
| Verifiedfields = changed
| verifiedrevid = 459989405
| ImageFile = CHAPS.png
| ImageName = Structural formula of CHAPS detergent
| PIN = 3--1-
propanesulfonate
| SystematicName = 3-{Dimethyl[3-(4-{5,9,16-trihydroxy-2,15-
dimethyltetracyclo
heptadecan-14-yl}pentanamido)propyl]
azaniumyl}propane-1-sulfonate
| OtherNames = 3-{Dimethyl[3-(4-{5,9,16-trihydroxy-2,15-
dimethyltetracyclo
heptadecan-14-yl}pentanamido)propyl]aminio}
propane-1-sulfonate
| Section1 = ! colspan=2 style="background: #f8eaba; text-align: center;" |Identifiers
|-
|
CAS Number|
|-
|
3D model (JSmol)|
|-
| Abbreviations | CHAPS |-
| ChEMBL
|
|- | ChemSpider
|
|-
| KEGG
|
|- | MeSH | 3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate |-
|
PubChem CID|
- 107670
- 24883538 (),(5R,7S,
16S) - 10371606 (),(1S,5R,11S,
16S) - 25244640 (4R),(2S,5R,7S,
15R,16S) - 18397788 (4R),(2S,5R,
14R,15R,16S) - 9895216 (4S),
(2S,5R,14R,15S,16S)
|-
| colspan="2" |
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/s1Key: UMCMPZBLKLEWAF-BCTGSCMUSA-N
- InChI=1/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/s1Key: UMCMPZBLKLEWAF-BCTGSCMUBQ
- 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/s1Key: UMCMPZBLKLEWAF-BCTGSCMUSA-N
|-
| colspan="2" |
SMILES- CC(CCC(=O)NCCC(C)(C)CCCS()(=O)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
- S(=O)(=O)CCC(C)(C)CCCNC(=O)CC(C)4CC32(1((C(O)CC1)C2O)C)C(O)34C
|- | Section2 = ! colspan=2 style="background: #f8eaba; text-align: center;" |Properties
|-
|
Chemical formula| C32H58N2O7S
|- | Molar mass
| 614.88 g·mol
|-
| log P | -4.32 (predicted) |- }}