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124473-39-8 | Pyridinium, 2-[[(3-chlorophenyl)dithio]methyl]-4-methoxy-3-methyl-1-(1,5,6,7-tetrahydro-5,5,7,7-tetramethyl-6-oxoindeno[5,6-d]imidazol-2-yl)-, chloride (1:1)
CAS No: 124473-39-8 Catalog No: AG000M22 MDL No:
Product Description
Catalog Number:
AG000M22
Chemical Name:
Pyridinium, 2-[[(3-chlorophenyl)dithio]methyl]-4-methoxy-3-methyl-1-(1,5,6,7-tetrahydro-5,5,7,7-tetramethyl-6-oxoindeno[5,6-d]imidazol-2-yl)-, chloride (1:1)
CAS Number:
124473-39-8
Molecular Formula:
C28H29Cl2N3O2S2
Molecular Weight:
574.5848
IUPAC Name:
2-[2-[[(3-chlorophenyl)disulfanyl]methyl]-4-methoxy-3-methylpyridin-1-ium-1-yl]-5,5,7,7-tetramethyl-3H-cyclopenta[f]benzimidazol-6-one;chloride
InChI:
InChI=1S/C28H29ClN3O2S2.ClH/c1-16-23(15-35-36-18-9-7-8-17(29)12-18)32(11-10-24(16)34-6)26-30-21-13-19-20(14-22(21)31-26)28(4,5)25(33)27(19,2)3;/h7-14H,15H2,1-6H3,(H,30,31);1H/q+1;/p-1
InChI Key:
BIIWSJODXLMNCZ-UHFFFAOYSA-M
SMILES:
COc1cc[n+](c(c1C)CSSc1cccc(c1)Cl)c1nc2c([nH]1)cc1c(c2)C(C)(C)C(=O)C1(C)C.[Cl-]
Properties
Complexity:
814
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
573.108g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
574.579g/mol
Monoisotopic Mass:
573.108g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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