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309967-80-4 | 3H-Benz[g]indolium, 2-[2-[2-chloro-3-[2-(1,3-dihydro-1,3,3-trimethyl-2H-benz[g]indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-, 4-methylbenzenesulfonate (1:1)
CAS No: 309967-80-4 Catalog No: AG0031VT MDL No:
Product Description
Catalog Number:
AG0031VT
Chemical Name:
3H-Benz[g]indolium, 2-[2-[2-chloro-3-[2-(1,3-dihydro-1,3,3-trimethyl-2H-benz[g]indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-, 4-methylbenzenesulfonate (1:1)
CAS Number:
309967-80-4
Molecular Formula:
C47H47ClN2O3S
Molecular Weight:
755.4057
IUPAC Name:
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylbenzo[g]indole;4-methylbenzenesulfonate
InChI:
InChI=1S/C40H40ClN2.C7H8O3S/c1-39(2)32-22-18-26-12-7-9-16-30(26)37(32)42(5)34(39)24-20-28-14-11-15-29(36(28)41)21-25-35-40(3,4)33-23-19-27-13-8-10-17-31(27)38(33)43(35)6;1-6-2-4-7(5-3-6)11(8,9)10/h7-10,12-13,16-25H,11,14-15H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
RLNNNRUBFZNUNK-UHFFFAOYSA-M
SMILES:
ClC1=C(CCCC1=CC=C1N(C)c2c(C1(C)C)ccc1c2cccc1)C=CC1=[N+](C)c2c(C1(C)C)ccc1c2cccc1.Cc1ccc(cc1)S(=O)(=O)[O-]
Properties
Complexity:
1360
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
3
Exact Mass:
754.3g/mol
Formal Charge:
0
Heavy Atom Count:
54
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
755.414g/mol
Monoisotopic Mass:
754.3g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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