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173894-27-4 | 1H-Benz[e]indolium, 3-butyl-2-[5-(1,3-dihydro-3,3-dimethyl-1-propyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-1,1-dimethyl-, perchlorate (1:1)
CAS No: 173894-27-4 Catalog No: AG001Z8U MDL No:
Product Description
Catalog Number:
AG001Z8U
Chemical Name:
1H-Benz[e]indolium, 3-butyl-2-[5-(1,3-dihydro-3,3-dimethyl-1-propyl-2H-indol-2-ylidene)-1,3-pentadien-1-yl]-1,1-dimethyl-, perchlorate (1:1)
CAS Number:
173894-27-4
Molecular Formula:
C36H43ClN2O4
Molecular Weight:
603.1906
IUPAC Name:
3-butyl-2-[5-(3,3-dimethyl-1-propylindol-2-ylidene)penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium;perchlorate
InChI:
InChI=1S/C36H43N2.ClHO4/c1-7-9-26-38-31-24-23-27-17-13-14-18-28(27)34(31)36(5,6)33(38)22-12-10-11-21-32-35(3,4)29-19-15-16-20-30(29)37(32)25-8-2;2-1(3,4)5/h10-24H,7-9,25-26H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
InChI Key:
PGPWEZXRVJBHRE-UHFFFAOYSA-M
SMILES:
[O-][Cl](=O)(=O)=O.CCCC[N+]1=C(C=CC=CC=C2N(CCC)c3c(C2(C)C)cccc3)C(c2c1ccc1c2cccc1)(C)C
Properties
Complexity:
1040
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
602.291g/mol
Formal Charge:
0
Heavy Atom Count:
43
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
603.2g/mol
Monoisotopic Mass:
602.291g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
80.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
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