4-[3,7-dimethyl-4-(3-sulfopropylamino)-6-(3-sulfopropylimino)xanthen-1-yl]benzene-1,3-disulfonic acid

Systemtic Name: 4-[3,7-dimethyl-4-(3-sulfopropylamino)-6-(3-sulfopropylimino)xanthen-1-yl]benzene-1,3-disulfonic acid Openeye Name: 4-[3,7-dimethyl-4-(3-sulfopropylamino)-6-(3-sulfopropylimino)xanthen-1-yl]benzene-1,3-disulfonic acid CAS Name: 4-[3,7-dimethyl-4-(3-sulfopropylamino)-6-(3-sulfopropylimino)-1-xanthenyl]benzene-1,3-disulfonic acid IUPAC Name: 4-[3,7-dimethyl-4-(3-sulfopropylamino)-6-(3-sulfopropylimino)xanthen-1-yl]benzene-1,3-disulfonic acid Traditional Name: 4-[3,7-dimethyl-4-(3-sulfopropylamino)-6-(3-sulfopropylimino)xanthen-1-yl]benzene-1,3-disulfonic acid Formula: C27H30N2O13S4 MolecularWeight: 718.7927

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=CC3=C(C(=C(C=C3C4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)C)NCCCS(=O)(=O)O)OC2=CC1=NCCCS(=O)(=O)O

Isomeric SMILES

CC1=CC2=CC3=C(C(=C(C=C3C4=C(C=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)C)NCCCS(=O)(=O)O)OC2=CC1=NCCCS(=O)(=O)O

InChI

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