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14664-56-3 | 2-[5-(1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-2-phenyl-1,3-pentadien-1-yl]-3-methylbenzothiazolium perchlorate
CAS No: 14664-56-3 Catalog No: AG007J2X MDL No:
Product Description
Catalog Number:
AG007J2X
Chemical Name:
2-[5-(1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-2-phenyl-1,3-pentadien-1-yl]-3-methylbenzothiazolium perchlorate
CAS Number:
14664-56-3
Molecular Formula:
C30H29ClN2O4S
Molecular Weight:
549.0803
IUPAC Name:
3-methyl-2-[2-phenyl-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium;perchlorate
InChI:
InChI=1S/C30H29N2S.ClHO4/c1-30(2)24-16-8-9-17-25(24)31(3)28(30)20-12-15-23(22-13-6-5-7-14-22)21-29-32(4)26-18-10-11-19-27(26)33-29;2-1(3,4)5/h5-21H,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChI Key:
NFTWRVZIJSDSQU-UHFFFAOYSA-M
SMILES:
[O-][Cl](=O)(=O)=O.C[n+]1c(C=C(c2ccccc2)C=CC=C2N(C)c3c(C2(C)C)cccc3)sc2c1cccc2
Properties
Complexity:
870
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
548.154g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
549.082g/mol
Monoisotopic Mass:
548.154g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
3
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