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189189-12-6 | 1H-Benz[e]indolium, 3-butyl-2-[3-(3-butyl-1,3-dihydro-1,1-dimethyl-2H-benz[e]indol-2-ylidene)-1-propen-1-yl]-1,1-dimethyl-, perchlorate (1:1)
CAS No: 189189-12-6 Catalog No: AG002I0T MDL No:
Product Description
Catalog Number:
AG002I0T
Chemical Name:
1H-Benz[e]indolium, 3-butyl-2-[3-(3-butyl-1,3-dihydro-1,1-dimethyl-2H-benz[e]indol-2-ylidene)-1-propen-1-yl]-1,1-dimethyl-, perchlorate (1:1)
CAS Number:
189189-12-6
Molecular Formula:
C39H45ClN2O4
Molecular Weight:
641.2386
IUPAC Name:
(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;perchlorate
InChI:
InChI=1S/C39H45N2.ClHO4/c1-7-9-26-40-32-24-22-28-16-11-13-18-30(28)36(32)38(3,4)34(40)20-15-21-35-39(5,6)37-31-19-14-12-17-29(31)23-25-33(37)41(35)27-10-8-2;2-1(3,4)5/h11-25H,7-10,26-27H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
InChI Key:
SYWSNLJHGCYMOK-UHFFFAOYSA-M
SMILES:
[O-][Cl](=O)(=O)=O.CCCCN1c2ccc3c(c2C(C1=CC=CC1=[N+](CCCC)c2c(C1(C)C)c1ccccc1cc2)(C)C)cccc3
Properties
Complexity:
1030
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
640.307g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
641.249g/mol
Monoisotopic Mass:
640.307g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
80.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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