2-[2-[2-[(E,3Z)-3-[7-[6-[[4,6-bis(chloranyl)-1,3,5-triazin-2-yl]amino]-6-oxidanylidene-hexyl]-5-methoxy-3,3-dimethyl-pyrrolo[2,3-b]pyridin-2-ylidene]prop-1-enyl]-5-methoxy-3,3-dimethyl-pyrrolo[2,3-b]pyridin-7-ium-7-yl]ethanoylamino]benzene-1,4-disulfonic acid

Systemtic Name: 2-[2-[2-[(E,3Z)-3-[7-[6-[[4,6-bis(chloranyl)-1,3,5-triazin-2-yl]amino]-6-oxidanylidene-hexyl]-5-methoxy-3,3-dimethyl-pyrrolo[2,3-b]pyridin-2-ylidene]prop-1-enyl]-5-methoxy-3,3-dimethyl-pyrrolo[2,3-b]pyridin-7-ium-7-yl]ethanoylamino]benzene-1,4-disulfonic acid Openeye Name: 2-[[2-[2-[(E,3Z)-3-[7-[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-6-oxo-hexyl]-5-methoxy-3,3-dimethyl-pyrrolo[2,3-b]pyridin-2-ylidene]prop-1-enyl]-5-methoxy-3,3-dimethyl-pyrrolo[2,3-b]pyridin-7-ium-7-yl]acetyl]amino]benzene-1,4-disulfonic acid CAS Name: 2-[[2-[2-[(E,3Z)-3-[7-[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-6-oxohexyl]-5-methoxy-3,3-dimethyl-2-pyrrolo[2,3-b]pyridinylidene]prop-1-enyl]-5-methoxy-3,3-dimethyl-7-pyrrolo[2,3-b]pyridin-7-iumyl]-1-oxoethyl]amino]benzene-1,4-disulfonic acid IUPAC Name: 2-[[2-[2-[(E,3Z)-3-[7-[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-6-oxohexyl]-5-methoxy-3,3-dimethylpyrrolo[2,3-b]pyridin-2-ylidene]prop-1-enyl]-5-methoxy-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-7-yl]acetyl]amino]benzene-1,4-disulfonic acid Traditional Name: 2-[[2-[2-[(E,3Z)-3-[7-[6-[(4,6-dichloro-s-triazin-2-yl)amino]-6-keto-hexyl]-5-methoxy-3,3-dimethyl-pyrrolo[2,3-b]pyridin-2-ylidene]prop-1-enyl]-5-methoxy-3,3-dimethyl-pyrrolo[2,3-b]pyridin-7-ium-7-yl]acetyl]amino]benzene-1,4-disulfonic acid Formula: C40H44Cl2N9O10S2+ MolecularWeight: 945.86766

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=CC(=C[N+](=C2N=C1C=CC=C3C(C4=CC(=CN(C4=N3)CCCCCC(=O)NC5=NC(=NC(=N5)Cl)Cl)OC)(C)C)CC(=O)NC6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)OC)C

Isomeric SMILES

CC1(C2=CC(=C[N+](=C2N=C1/C=C/C=C\3/C(C4=CC(=CN(C4=N3)CCCCCC(=O)NC5=NC(=NC(=N5)Cl)Cl)OC)(C)C)CC(=O)NC6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)OC)C

InChI

InChI=1S/C40H43Cl2N9O10S2/c1-39(2)26-17-23(60-5)20-50(16-9-7-8-13-32(52)46-38-48-36(41)47-37(42)49-38)34(26)44-30(39)11-10-12-31-40(3,4)27-18-24(61-6)21-51(35(27)45-31)22-33(53)43-28-19-25(62(54,55)56)14-15-29(28)63(57,58)59/h10-12,14-15,17-21H,7-9,13,16,22H2,1-6H3,(H3-,43,46,47,48,49,52,53,54,55,56,57,58,59)/p+1