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1-methyl-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium,dichloride structure
1-methyl-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium,dichloride structure

1-methyl-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium,dichloride

Iupac Name:[9-(4-amino-2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;chloride
CAS No.:100992-88-9
Molecular Weight:494.032
1. Names and Identifiers
1.1 Name
1-methyl-2-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium,dichloride
1.2 Synonyms

1,1'-dimethyl-[2,4']bipyridyldiium,dichloride 2,4'-Bipyridinium,1,1'-dimethyl-,dichloride

1.3 CAS No.
100992-88-9
1.4 CID
44134926
1.5 Molecular Formula
C16H13NS (isomer)
1.6 Inchi
InChI=1S/C28H31N3O3.ClH/c1-5-30(6-2)19-10-13-22-25(16-19)34-26-17-20(31(7-3)8-4)11-14-23(26)27(22)21-12-9-18(29)15-24(21)28(32)33;/h9-17,29H,5-8H2,1-4H3,(H,32,33);1H
1.7 InChkey
KHPKXARDVYLOSQ-UHFFFAOYSA-N
1.8 Canonical Smiles
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)N)C(=O)O.[Cl-]
1.9 Isomers Smiles
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)N)C(=O)O.[Cl-]
2. Computational chemical data
  • Molecular Weight:494.032g/mol
  • Molecular Formula:C16H13NS
  • Compound Is Canonicalized:True
  • Exact Mass:493.213
  • Monoisotopic Mass:493.213
  • Complexity:845
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:78.8A^2
  • Heavy Atom Count:35
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADcfB7MAAEAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgAQCAAADAzBmAQyzoNABgCo AyTyTACCCAAlIgAIiAEebNgMJjLEtZuGeSjm0BnI+Ye82POOiAAAQgAYAAAQAACEADAAAAAAAAAA AA==
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