4-[4,5-dimethyl-3-(3-sulfopropylamino)-6-(3-sulfopropylimino)xanthen-9-yl]benzene-1,3-disulfonic acid

Systemtic Name: 4-[4,5-dimethyl-3-(3-sulfopropylamino)-6-(3-sulfopropylimino)xanthen-9-yl]benzene-1,3-disulfonic acid Openeye Name: 4-[4,5-dimethyl-3-(3-sulfopropylamino)-6-(3-sulfopropylimino)xanthen-9-yl]benzene-1,3-disulfonic acid CAS Name: 4-[4,5-dimethyl-3-(3-sulfopropylamino)-6-(3-sulfopropylimino)-9-xanthenyl]benzene-1,3-disulfonic acid IUPAC Name: 4-[4,5-dimethyl-3-(3-sulfopropylamino)-6-(3-sulfopropylimino)xanthen-9-yl]benzene-1,3-disulfonic acid Traditional Name: 4-[4,5-dimethyl-3-(3-sulfopropylamino)-6-(3-sulfopropylimino)xanthen-9-yl]benzene-1,3-disulfonic acid Formula: C27H30N2O13S4 MolecularWeight: 718.7927

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC2=C1OC3=C(C(=NCCCS(=O)(=O)O)C=CC3=C2C4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)C)NCCCS(=O)(=O)O

Isomeric SMILES

CC1=C(C=CC2=C1OC3=C(C(=NCCCS(=O)(=O)O)C=CC3=C2C4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)C)NCCCS(=O)(=O)O

InChI

InChI=1S/C27H30N2O13S4/c1-16-22(28-11-3-13-43(30,31)32)9-7-20-25(19-6-5-18(45(36,37)38)15-24(19)46(39,40)41)21-8-10-23(17(2)27(21)42-26(16)20)29-12-4-14-44(33,34)35/h5-10,15,28H,3-4,11-14H2,1-2H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)