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205744-92-9 | 3H-Indolium, 2-[2-[2-chloro-3-[2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-, 4-methylbenzenesulfonate (1:1)
CAS No: 205744-92-9 Catalog No: AG002AC7 MDL No:
Product Description
Catalog Number:
AG002AC7
Chemical Name:
3H-Indolium, 2-[2-[2-chloro-3-[2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,3,3-trimethyl-, 4-methylbenzenesulfonate (1:1)
CAS Number:
205744-92-9
Molecular Formula:
C39H43ClN2O3S
Molecular Weight:
655.2883
IUPAC Name:
2-[2-[2-chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;4-methylbenzenesulfonate
InChI:
InChI=1S/C32H36ClN2.C7H8O3S/c1-31(2)24-14-7-9-16-26(24)34(5)28(31)20-18-22-12-11-13-23(30(22)33)19-21-29-32(3,4)25-15-8-10-17-27(25)35(29)6;1-6-2-4-7(5-3-6)11(8,9)10/h7-10,14-21H,11-13H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
YFKQZQGXOIXGEE-UHFFFAOYSA-M
SMILES:
ClC1=C(CCCC1=CC=C1N(C)c2c(C1(C)C)cccc2)C=CC1=[N+](C)c2c(C1(C)C)cccc2.Cc1ccc(cc1)S(=O)(=O)[O-]
Properties
Complexity:
1120
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
654.268g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
655.294g/mol
Monoisotopic Mass:
654.268g/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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