5-[[4-azanyl-2-methyl-5-(phenylsulfanylmethyl)pyrimidin-1-ium-1-yl]methyl]-1,2-dimethyl-pyrimidin-1-ium-4-amine tetraperchlorate hydrate

Systemtic Name: 5-[[4-azanyl-2-methyl-5-(phenylsulfanylmethyl)pyrimidin-1-ium-1-yl]methyl]-1,2-dimethyl-pyrimidin-1-ium-4-amine tetraperchlorate hydrate Openeye Name: 5-[[4-amino-2-methyl-5-(phenylsulfanylmethyl)pyrimidin-1-ium-1-yl]methyl]-1,2-dimethyl-pyrimidin-1-ium-4-amine tetraperchlorate hydrate CAS Name: 5-[[4-amino-2-methyl-5-[(phenylthio)methyl]-1-pyrimidin-1-iumyl]methyl]-1,2-dimethyl-4-pyrimidin-1-iumamine tetraperchlorate hydrate IUPAC Name: 5-[[4-amino-2-methyl-5-(phenylsulfanylmethyl)pyrimidin-1-ium-1-yl]methyl]-1,2-dimethylpyrimidin-1-ium-4-amine tetraperchlorate hydrate Traditional Name: [1-[(4-amino-1,2-dimethyl-pyrimidin-1-ium-5-yl)methyl]-2-methyl-5-[(phenylthio)methyl]pyrimidin-1-ium-4-yl]amine tetraperchlorate hydrate Formula: C38H50Cl4N12O17S2 MolecularWeight: 1152.8158

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=[N+](C=C(C(=N1)N)C[N+]2=C(N=C(C(=C2)CSC3=CC=CC=C3)N)C)C.CC1=[N+](C=C(C(=N1)N)C[N+]2=C(N=C(C(=C2)CSC3=CC=CC=C3)N)C)C.O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O

Isomeric SMILES

CC1=[N+](C=C(C(=N1)N)C[N+]2=C(N=C(C(=C2)CSC3=CC=CC=C3)N)C)C.CC1=[N+](C=C(C(=N1)N)C[N+]2=C(N=C(C(=C2)CSC3=CC=CC=C3)N)C)C.O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O

InChI

InChI=1S/2C19H22N6S.4ClHO4.H2O/c2*1-13-22-18(20)15(9-24(13)3)10-25-11-16(19(21)23-14(25)2)12-26-17-7-5-4-6-8-17;4*2-1(3,4)5;/h2*4-9,11,20-21H,10,12H2,1-3H3;4*(H,2,3,4,5);1H2