1-[N'-butyl-N,N-bis(phenylmethyl)carbamimidoyl]-3-phenyl-urea trihydrate

Systemtic Name: 1-[N'-butyl-N,N-bis(phenylmethyl)carbamimidoyl]-3-phenyl-urea trihydrate Openeye Name: 1-(N,N-dibenzyl-N'-butyl-carbamimidoyl)-3-phenyl-urea trihydrate CAS Name: 1-[[bis(phenylmethyl)amino]-butyliminomethyl]-3-phenylurea trihydrate IUPAC Name: 1-(N,N-dibenzyl-N'-butylcarbamimidoyl)-3-phenylurea trihydrate Traditional Name: 1-(N,N-dibenzyl-N'-butyl-amidino)-3-phenyl-urea trihydrate Formula: C52H66N8O5 MolecularWeight: 883.13104

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN=C(NC(=O)NC1=CC=CC=C1)N(CC2=CC=CC=C2)CC3=CC=CC=C3.CCCCN=C(NC(=O)NC1=CC=CC=C1)N(CC2=CC=CC=C2)CC3=CC=CC=C3.O.O.O

Isomeric SMILES

CCCCN=C(NC(=O)NC1=CC=CC=C1)N(CC2=CC=CC=C2)CC3=CC=CC=C3.CCCCN=C(NC(=O)NC1=CC=CC=C1)N(CC2=CC=CC=C2)CC3=CC=CC=C3.O.O.O

InChI

InChI=1S/2C26H30N4O.3H2O/c2*1-2-3-19-27-25(29-26(31)28-24-17-11-6-12-18-24)30(20-22-13-7-4-8-14-22)21-23-15-9-5-10-16-23;;;/h2*4-18H,2-3,19-21H2,1H3,(H2,27,28,29,31);3*1H2