5-[2-(butan-2-ylamino)-2,6-bis(4-sulfophenyl)pyran-4-yl]-2-methoxy-benzenesulfonic acid

Systemtic Name: 5-[2-(butan-2-ylamino)-2,6-bis(4-sulfophenyl)pyran-4-yl]-2-methoxy-benzenesulfonic acid Openeye Name: 2-methoxy-5-[2-(sec-butylamino)-2,6-bis(4-sulfophenyl)pyran-4-yl]benzenesulfonic acid CAS Name: 5-[2-(butan-2-ylamino)-2,6-bis(4-sulfophenyl)-4-pyranyl]-2-methoxybenzenesulfonic acid IUPAC Name: 5-[2-(butan-2-ylamino)-2,6-bis(4-sulfophenyl)pyran-4-yl]-2-methoxybenzenesulfonic acid Traditional Name: 2-methoxy-5-[2-(sec-butylamino)-2,6-bis(4-sulfophenyl)pyran-4-yl]besylic acid Formula: C28H29NO11S3 MolecularWeight: 651.72496

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC1(C=C(C=C(O1)C2=CC=C(C=C2)S(=O)(=O)O)C3=CC(=C(C=C3)OC)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O

Isomeric SMILES

CCC(C)NC1(C=C(C=C(O1)C2=CC=C(C=C2)S(=O)(=O)O)C3=CC(=C(C=C3)OC)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O

InChI

InChI=1S/C28H29NO11S3/c1-4-18(2)29-28(22-8-12-24(13-9-22)42(33,34)35)17-21(20-7-14-25(39-3)27(16-20)43(36,37)38)15-26(40-28)19-5-10-23(11-6-19)41(30,31)32/h5-18,29H,4H2,1-3H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)