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Substance Name: Pentacynium chloride [INN]
RN: 77-12-3
UNII: B08O4ROE04
InChIKey: KQULNVINMHYPGH-UHFFFAOYSA-L

Molecular Formula

  • C27-H39-N3-O.2Cl

Molecular Weight

  • 492.5311
 
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Names and Synonyms

Name of Substance

  • Pentacynium chloride [INN]

Synonyms

  • 139C55
  • 4-(2-((5-Cyano-5,5-diphenylpentyl)methylamino)ethyl)-4-methylmorpholinium chloride methochloride
  • BW 139C55
  • Ethylene-1-((5-cyano-5,5-diphenylpentyl)dimethylammonium)-(4-methylmorpholinium) dichloride
  • N',N',N''-Trimethyl-N'-(5-cyano-5,5-diphenylpentyl)ethylene-1-ammonium-2-morpholinium chloride
  • Pentacynium chloride
  • Presidal
  • UNII-B08O4ROE04

Systematic Names

  • 4-(2-((5-Cyano-5,5-diphenyl-pentyl)methylamino)ethyl)-4-methylmorpholinium chloride methochloride
  • Morpholinium, 4-(2-((5-cyano-5,5-diphenylpentyl)dimethylammonio)ethyl)-4-methyl-, dichloride

Registry Numbers

CAS Registry Number

  • 77-12-3

FDA UNII

  • B08O4ROE04

System Generated Number

  • 0000077123

Molecular Formulas

Molecular Formula

  • C27-H39-N3-O.2Cl

Molecular Formula Fragments

  • C27-H39-N3-O
  • Cl
  • COMPONENT

Structure Descriptors

InChI

1S/C27H39N3O.2ClH/c1-29(2,18-19-30(3)20-22-31-23-21-30)17-11-10-16-27(24-28,25-12-6-4-7-13-25)26-14-8-5-9-15-26;;/h4-9,12-15H,10-11,16-23H2,1-3H3;2*1H/q+2;;/p-2

InChIKey

KQULNVINMHYPGH-UHFFFAOYSA-L

Smiles

C[N+]1(CCOCC1)CC[N+](C)(C)CCCCC(C#N)(c2ccccc2)c3ccccc3.[Cl-].[Cl-]