4-[3-(diethylamino)-6-diethylazaniumylidene-xanthen-9-yl]-3-sulfo-benzenesulfonate; 1,2-diphenylguanidine

Systemtic Name: 4-[3-(diethylamino)-6-diethylazaniumylidene-xanthen-9-yl]-3-sulfo-benzenesulfonate; 1,2-diphenylguanidine Openeye Name: 4-[3-(diethylamino)-6-diethyliminio-xanthen-9-yl]-3-sulfo-benzenesulfonate; 1,2-diphenylguanidine CAS Name: 4-[3-(diethylamino)-6-diethyliminio-9-xanthenyl]-3-sulfobenzenesulfonate; 1,2-diphenylguanidine IUPAC Name: 4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-sulfobenzenesulfonate; 1,2-diphenylguanidine Traditional Name: 4-[3-(diethylamino)-6-diethyliminio-xanthen-9-yl]-3-sulfo-besylate; 1,2-diphenylguanidine Formula: C40H43N5O7S2 MolecularWeight: 769.92872

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)O.C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)N

Isomeric SMILES

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)[O-])S(=O)(=O)O.C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)N

InChI

InChI=1S/C27H30N2O7S2.C13H13N3/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35;14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);1-10H,(H3,14,15,16)