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287182-34-7 | 1H-Benz[e]indolium, 2-[2-[2-chloro-3-[2-(1,3-dihydro-1,1,3-trimethyl-2H-benz[e]indol-2-ylidene)ethylidene]-1-cyclopenten-1-yl]ethenyl]-1,1,3-trimethyl-, 4-methylbenzenesulfonate (1:1)
CAS No: 287182-34-7 Catalog No: AG002W8B MDL No:
Product Description
Catalog Number:
AG002W8B
Chemical Name:
1H-Benz[e]indolium, 2-[2-[2-chloro-3-[2-(1,3-dihydro-1,1,3-trimethyl-2H-benz[e]indol-2-ylidene)ethylidene]-1-cyclopenten-1-yl]ethenyl]-1,1,3-trimethyl-, 4-methylbenzenesulfonate (1:1)
CAS Number:
287182-34-7
Molecular Formula:
C46H45ClN2O3S
Molecular Weight:
741.3791
IUPAC Name:
2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonate
InChI:
InChI=1S/C39H38ClN2.C7H8O3S/c1-38(2)33(41(5)31-21-17-25-11-7-9-13-29(25)35(31)38)23-19-27-15-16-28(37(27)40)20-24-34-39(3,4)36-30-14-10-8-12-26(30)18-22-32(36)42(34)6;1-6-2-4-7(5-3-6)11(8,9)10/h7-14,17-24H,15-16H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
RKMVEJIVFIMLME-UHFFFAOYSA-M
SMILES:
ClC1=C(CCC1=CC=C1N(C)c2c(C1(C)C)c1ccccc1cc2)C=CC1=[N+](C)c2c(C1(C)C)c1ccccc1cc2.Cc1ccc(cc1)S(=O)(=O)[O-]
Properties
Complexity:
1350
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
740.284g/mol
Formal Charge:
0
Heavy Atom Count:
53
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
741.387g/mol
Monoisotopic Mass:
740.284g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
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