57532-33-9
5-METHYL-2-(2-((5-PHENYL-3-(4-SULFOBUTYL)-2(3H)-BENZOXAZOLYLIDENE)METHYL)-1-BUTENYL)-3-(4-SULFOBUTYL)-BENZOXAZOLIUM HYDROXIDE, INNER SALT, TRIETHYLAMINE SALT
Name5-METHYL-2-(2-((5-PHENYL-3-(4-SULFOBUTYL)-2(3H)-BENZOXAZOLYLIDENE)METHYL)-1-BUTENYL)-3-(4-SULFOBUTYL)-BENZOXAZOLIUM HYDROXIDE, INNER SALT, TRIETHYLAMINE SALT
FormulaC39 H40 N2 O8 S2 . C6 H15 N
1Identification
【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】
【MDL】
MFCD00143470
【English Synonyms】
【Formula】
C39 H40 N2 O8 S2 . C6 H15 N
【MolWeight】
830.075
【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
【SMILES】
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
【MOL File】
5-METHYL-2-(2-((5-PH….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:1
H bond acceptor:10
XLogP3:5.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
5-METHYL-2-(2-((5-PHENYL-3-(4-SULFOBUTYL)-2(3H)-BENZOXAZOLYLIDENE)METHYL)-1-BUTENYL)-3-(4-SULFOBUTYL)-BENZOXAZOLIUM HYDROXIDE, INNER SALT, TRIETHYLAMINE SALT.cml