chempirical

Isometamidium chloride

C28H26ClN7CAS 34301-55-8496.02 g/mol

Open in Covalent MOL file
N+HNNNHNNH2H2NCl−
AmidinePrimary amineSecondary amine

Properties

Molecular formula
C28H26ClN7
Molar mass
496.02 g/mol
Exact mass
495.1938 Da
logP
2.95Crippen estimate
Polar surface area
116.5 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
6

Identifiers

CAS number
34301-55-8
SMILES
CC[n+]1c(-c2ccccc2)c2cc(NN=Nc3cccc(C(=N)N)c3)ccc2c2ccc(N)cc21.[Cl-]
InChIKey
QNZJTSGALAVCLH-UHFFFAOYSA-N
InChI
InChI=1S/C28H25N7.ClH/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31;/h3-17,29H,2H2,1H3,(H4,30,31,32,33);1H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Phenanthridinium, 3-amino-8-[3-[3-(aminoiminomethyl)phenyl]-2-triazen-1-yl]-5-ethyl-6-phenyl-, chloride (1:1)
  • Phenanthridinium, 3-amino-8-[3-[3-(aminoiminomethyl)phenyl]-1-triazenyl]-5-ethyl-6-phenyl-, chloride
  • Phenanthridinium, 8-[3-(m-amidinophenyl)-2-triazeno]-3-amino-5-ethyl-6-phenyl-, chloride
  • M & B 4180A
  • M And B 4180A
  • Kelamidium

Work with Isometamidium chloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Diminazene536-71-034 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook