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199444-11-6 | 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-, chloride (1:1)
CAS No: 199444-11-6 Catalog No: AG002C43 MDL No:MFCD03427067
Product Description
Catalog Number:
AG002C43
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-, chloride (1:1)
CAS Number:
199444-11-6
Molecular Formula:
C32H36Cl2N2
Molecular Weight:
519.5476
MDL Number:
MFCD03427067
IUPAC Name:
(2Z)-2-[(2Z)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;chloride
InChI:
InChI=1S/C32H36ClN2.ClH/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;/h7-10,14-21H,11-13H2,1-6H3;1H/q+1;/p-1
InChI Key:
BPSIJFMUSNMMAL-UHFFFAOYSA-M
SMILES:
ClC1=C(CCCC1=CC=C1N(C)c2c(C1(C)C)cccc2)C=CC1=[N+](C)c2c(C1(C)C)cccc2.[Cl-]
Properties
Complexity:
931
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
3
Exact Mass:
518.226g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
519.554g/mol
Monoisotopic Mass:
518.226g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
6.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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