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207399-10-8 | 3H-Indolium, 2-[2-[3-[2-(1,3-dihydro-3,3-dimethyl-1-propyl-2H-indol-2-ylidene)ethylidene]-2-(phenylthio)-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propyl-, perchlorate (1:1)
CAS No: 207399-10-8 Catalog No: AG002J11 MDL No:
Product Description
Catalog Number:
AG002J11
Chemical Name:
3H-Indolium, 2-[2-[3-[2-(1,3-dihydro-3,3-dimethyl-1-propyl-2H-indol-2-ylidene)ethylidene]-2-(phenylthio)-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propyl-, perchlorate (1:1)
CAS Number:
207399-10-8
Molecular Formula:
C42H49ClN2O4S
Molecular Weight:
713.3675
IUPAC Name:
(2Z)-2-[(2E)-2-[3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole;perchlorate
InChI:
InChI=1S/C42H49N2S.ClHO4/c1-7-29-43-36-23-14-12-21-34(36)41(3,4)38(43)27-25-31-17-16-18-32(40(31)45-33-19-10-9-11-20-33)26-28-39-42(5,6)35-22-13-15-24-37(35)44(39)30-8-2;2-1(3,4)5/h9-15,19-28H,7-8,16-18,29-30H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
InChI Key:
IJYUKSSLCNLVNM-UHFFFAOYSA-M
SMILES:
[O-][Cl](=O)(=O)=O.CCCN1c2ccccc2C(C1=CC=C1CCCC(=C1Sc1ccccc1)C=CC1=[N+](CCC)c2c(C1(C)C)cccc2)(C)C
Properties
Complexity:
1220
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
3
Exact Mass:
712.31g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
713.374g/mol
Monoisotopic Mass:
712.31g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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