2-[3,6-bis(dimethylamino)-4aH-xanthen-9-yl]-5-[6-[[3-oxidanylidene-3-(1,4,7-triazonan-1-yl)propyl]amino]hexylcarbamoyl]benzoic acid hydrochloride

Systemtic Name: 2-[3,6-bis(dimethylamino)-4aH-xanthen-9-yl]-5-[6-[[3-oxidanylidene-3-(1,4,7-triazonan-1-yl)propyl]amino]hexylcarbamoyl]benzoic acid hydrochloride Openeye Name: 2-[3,6-bis(dimethylamino)-4aH-xanthen-9-yl]-5-[6-[[3-oxo-3-(1,4,7-triazonan-1-yl)propyl]amino]hexylcarbamoyl]benzoic acid hydrochloride CAS Name: 2-[3,6-bis(dimethylamino)-4aH-xanthen-9-yl]-5-[oxo-[6-[[3-oxo-3-(1,4,7-triazonan-1-yl)propyl]amino]hexylamino]methyl]benzoic acid hydrochloride IUPAC Name: 2-[3,6-bis(dimethylamino)-4aH-xanthen-9-yl]-5-[6-[[3-oxo-3-(1,4,7-triazonan-1-yl)propyl]amino]hexylcarbamoyl]benzoic acid hydrochloride Traditional Name: 2-[3,6-bis(dimethylamino)-4aH-xanthen-9-yl]-5-[6-[[3-keto-3-(1,4,7-triazonan-1-yl)propyl]amino]hexylcarbamoyl]benzoic acid hydrochloride Formula: C40H56ClN7O5 MolecularWeight: 750.36954

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=CC2C(=C(C3=C(O2)C=C(C=C3)N(C)C)C4=C(C=C(C=C4)C(=O)NCCCCCCNCCC(=O)N5CCNCCNCC5)C(=O)O)C=C1.Cl

Isomeric SMILES

CN(C)C1=CC2C(=C(C3=C(O2)C=C(C=C3)N(C)C)C4=C(C=C(C=C4)C(=O)NCCCCCCNCCC(=O)N5CCNCCNCC5)C(=O)O)C=C1.Cl

InChI

InChI=1S/C40H55N7O5.ClH/c1-45(2)29-10-13-32-35(26-29)52-36-27-30(46(3)4)11-14-33(36)38(32)31-12-9-28(25-34(31)40(50)51)39(49)44-17-8-6-5-7-16-41-18-15-37(48)47-23-21-42-19-20-43-22-24-47;/h9-14,25-27,35,41-43H,5-8,15-24H2,1-4H3,(H,44,49)(H,50,51);1H