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1284240-77-2 | 1H-Benz[e]indolium, 2-[3-[3-(5-carboxypentyl)-1,3-dihydro-1,1-dimethyl-6,8-disulfo-2H-benz[e]indol-2-ylidene]-1-propen-1-yl]-3-ethyl-1,1-dimethyl-6,8-disulfo-, inner salt
CAS No: 1284240-77-2 Catalog No: AG000Y2K MDL No:
Product Description
Catalog Number:
AG000Y2K
Chemical Name:
1H-Benz[e]indolium, 2-[3-[3-(5-carboxypentyl)-1,3-dihydro-1,1-dimethyl-6,8-disulfo-2H-benz[e]indol-2-ylidene]-1-propen-1-yl]-3-ethyl-1,1-dimethyl-6,8-disulfo-, inner salt
CAS Number:
1284240-77-2
IUPAC Name:
(2Z)-2-[(E)-3-[3-(5-carboxypentyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,1-dimethyl-6-sulfobenzo[e]indole-8-sulfonate
InChI:
InChI=1S/C39H42N2O14S4/c1-6-40-29-16-14-25-27(19-23(56(44,45)46)21-31(25)58(50,51)52)36(29)38(2,3)33(40)11-10-12-34-39(4,5)37-28-20-24(57(47,48)49)22-32(59(53,54)55)26(28)15-17-30(37)41(34)18-9-7-8-13-35(42)43/h10-12,14-17,19-22H,6-9,13,18H2,1-5H3,(H4-,42,43,44,45,46,47,48,49,50,51,52,53,54,55)
InChI Key:
SMRJSACRIKPVSW-UHFFFAOYSA-N
Properties
Complexity:
2160
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
890.152g/mol
Formal Charge:
0
Heavy Atom Count:
59
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
891.005g/mol
Monoisotopic Mass:
890.152g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
297A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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