4-(2-azanyl-2-oxidanylidene-ethyl)-4-(2,6-dimethylphenyl)-1-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]piperazin-4-ium-2-carboxamide hydrate dihydrochloride

Systemtic Name: 4-(2-azanyl-2-oxidanylidene-ethyl)-4-(2,6-dimethylphenyl)-1-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]piperazin-4-ium-2-carboxamide hydrate dihydrochloride Openeye Name: 4-(2-amino-2-oxo-ethyl)-4-(2,6-dimethylphenyl)-1-[(4,5-diphenyloxazol-2-yl)methyl]piperazin-4-ium-2-carboxamide hydrate dihydrochloride CAS Name: 4-(2-amino-2-oxoethyl)-4-(2,6-dimethylphenyl)-1-[(4,5-diphenyl-2-oxazolyl)methyl]-2-piperazin-4-iumcarboxamide hydrate dihydrochloride IUPAC Name: 4-(2-amino-2-oxoethyl)-4-(2,6-dimethylphenyl)-1-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]piperazin-4-ium-2-carboxamide hydrate dihydrochloride Traditional Name: 4-(2-amino-2-keto-ethyl)-4-(2,6-dimethylphenyl)-1-[(4,5-diphenyloxazol-2-yl)methyl]piperazin-4-ium-2-carboxamide hydrate dihydrochloride Formula: C31H38Cl2N5O4+ MolecularWeight: 615.57052

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)[N+]2(CCN(C(C2)C(=O)N)CC3=NC(=C(O3)C4=CC=CC=C4)C5=CC=CC=C5)CC(=O)N.O.Cl.Cl

Isomeric SMILES

CC1=C(C(=CC=C1)C)[N+]2(CCN(C(C2)C(=O)N)CC3=NC(=C(O3)C4=CC=CC=C4)C5=CC=CC=C5)CC(=O)N.O.Cl.Cl

InChI

InChI=1S/C31H33N5O3.2ClH.H2O/c1-21-10-9-11-22(2)29(21)36(20-26(32)37)17-16-35(25(19-36)31(33)38)18-27-34-28(23-12-5-3-6-13-23)30(39-27)24-14-7-4-8-15-24;;;/h3-15,25H,16-20H2,1-2H3,(H3-,32,33,37,38);2*1H;1H2/p+1