Molecular Structure:
CCD No.:CCD00071192
5-METHYL-2-(2-((5-PHENYL-3-(4-SULFOBUTYL)-2(3H)-BENZOXAZOLYLIDENE)METHYL)-1-BUTENYL)-3-(4-SULFOBUTYL)-BENZOXAZOLIUM HYDROXIDE, INNER SALT, TRIETHYLAMINE SALT
CAS No.:
57532-33-9
Formula:C39 H40 N2 O8 S2 . C6 H15 N
MolWeight:830.075
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| Product Name： | 5-METHYL-2-(2-((5-PHENYL-3-(4-SULFOBUTYL)-2(3H)-BENZOXAZOLYLIDENE)METHYL)-1-BUTENYL)-3-(4-SULFOBUTYL)-BENZOXAZOLIUM HYDROXIDE, INNER SALT, TRIETHYLAMINE SALT |
| CAS： | 57532-33-9 |
| English Synonyms： | 5-METHYL-2-(2-((5-PHENYL-3-(4-SULFOBUTYL)-2(3H)-BENZOXAZOLYLIDENE)METHYL)-1-BUTENYL)-3-(4-SULFOBUTYL)-BENZOXAZOLIUM HYDROXIDE, INNER SALT, TRIETHYLAMINE SALT ; 5-PHENYL-2-(2-[(5-PHENYL-3-(4-SULFOBUTYL)-2(3H)-BENZOXOAZOLYLIDENE)METHYL]-1-BUTENYL)-3-(4-SULFOBUTYL)- BENZOXAZOLIUM HYDROXIDE, INNER SALT TRIETHYLAMINE SALT |
| MDL Number.： | MFCD00143470 |
| H bond acceptor： | 10 |
| H bond donor： | 1 |
| Smile： | CC/C(=C\c1[n+](c2cc(ccc2o1)c3ccccc3)CCCCS(=O)(=O)[O-])/C=C\4/N(c5cc(ccc5O4)c6ccccc6)CCCCS(=O)(=O)O.CCN(CC)CC |
| InChi： | InChI=1S/C39H40N2O8S2.C6H15N/c1-2-29(25-38-40(21-9-11-23-50(42,43)44)34-27-32(17-19-36(34)48-38)30-13-5-3-6-14-30)26-39-41(22-10-12-24-51(45,46)47)35-28-33(18-20-37(35)49-39)31-15-7-4-8-16-31;1-4-7(5-2)6-3/h3-8,13-20,25-28H,2,9-12,21-24H2,1H3,(H-,42,43,44,45,46,47);4-6H2,1-3H3 |
| InChiKey： | InChIKey=KMWWXXGWMXLZAP-UHFFFAOYSA-N |
Basic Information
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