sodium 3-azaniumylidene-6-azanyl-9-[2-carboxy-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]phenyl]xanthene-4,5-disulfonate

Systemtic Name: sodium 3-azaniumylidene-6-azanyl-9-[2-carboxy-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]phenyl]xanthene-4,5-disulfonate Openeye Name: sodium 3-amino-6-azaniumylidene-9-[5-[5-(tert-butoxycarbonylamino)pentylcarbamoyl]-2-carboxy-phenyl]xanthene-4,5-disulfonate CAS Name: sodium 3-amino-9-[2-carboxy-5-[[5-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]pentylamino]-oxomethyl]phenyl]-6-iminioxanthene-4,5-disulfonate IUPAC Name: sodium 3-amino-6-azaniumylidene-9-[2-carboxy-5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]phenyl]xanthene-4,5-disulfonate Traditional Name: sodium 3-amino-9-[5-[5-(tert-butoxycarbonylamino)pentylcarbamoyl]-2-carboxy-phenyl]-6-iminio-xanthene-4,5-disulfonate Formula: C31H33N4NaO12S2 MolecularWeight: 740.73309

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NCCCCCNC(=O)C1=CC(=C(C=C1)C(=O)O)C2=C3C=CC(=[NH2+])C(=C3OC4=C2C=CC(=C4S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+]

Isomeric SMILES

CC(C)(C)OC(=O)NCCCCCNC(=O)C1=CC(=C(C=C1)C(=O)O)C2=C3C=CC(=[NH2+])C(=C3OC4=C2C=CC(=C4S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C31H34N4O12S2.Na/c1-31(2,3)47-30(39)35-14-6-4-5-13-34-28(36)16-7-8-17(29(37)38)20(15-16)23-18-9-11-21(32)26(48(40,41)42)24(18)46-25-19(23)10-12-22(33)27(25)49(43,44)45;/h7-12,15,32H,4-6,13-14,33H2,1-3H3,(H,34,36)(H,35,39)(H,37,38)(H,40,41,42)(H,43,44,45);/q;+1/p-1