350525 <common-name>4-[2-[(e)-2-[(z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoselenazol-3-ium-3-yl]butane-2-sulfonic acid</common-name> <description>4-[2-[(e)-2-[(z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoselenazol-3-ium-3-yl]butane-2-sulfonic acid is a compound with the chemical formula C30H31N2O4SSe+. With an average molecular weight of 594.60 g/mol, 4-[2-[(e)-2-[(z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoselenazol-3-ium-3-yl]butane-2-sulfonic acid is a heavy molecule.</description> <cas nil="true"/> <pubchem-id>6913484</pubchem-id> <chemical-formula>C30H31N2O4SSe+</chemical-formula> <weight>594.6</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2026-08-31T15:38:52Z</created-at> <updated-at type="dateTime">2026-08-31T15:38:52Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CCC(=CC1=[N+](C2=CC=CC=C2[Se]1)CCC(C)S(=O)(=O)O)C=C3N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)C</moldb-smiles> <moldb-formula>C30H31N2O4SSe+</moldb-formula> <moldb-inchi>InChI=1S/C30H30N2O4SSe/c1-4-22(18-29-31(3)26-20-24(14-15-27(26)36-29)23-10-6-5-7-11-23)19-30-32(17-16-21(2)37(33,34)35)25-12-8-9-13-28(25)38-30/h5-15,18-21H,4,16-17H2,1-3H3/p+1</moldb-inchi> <moldb-inchikey>QDAWKUJXWZSGKT-UHFFFAOYSA-O</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">595.11698</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM346418</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>4-[2-[(e)-2-[(z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoselenazol-3-ium-3-yl]butane-2-sulfonic acid</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Organoheterocyclic compounds</superklass> <klass>Benzoxazolines</klass> <subklass nil="true"/> <paper-count type="integer" nil="true"/> <sync-id>CED0300830</sync-id> <structure-inchikey>QDAWKUJXWZSGKT-UHFFFAOYSA-O</structure-inchikey> <structure-fingerprint>40000000000000000000800000000000000000000011000000000000004000000000001002000000000001020000000004100000000000000001000000000000000000000400000000008000000000000020800800000280000801009000001000006000810004000000000000900000a00000000100000000000110000008001010000040004000810100004020004000800000000100000000000000000000000101000000000000000000080040000000000000000000080000000000000000001000000000010000004000000000000100000000000000002200000080000000200000000001000040000000400000000000000800000004020000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ����������������&���*���€���`�������`�������(�������h�������@(������`*�������@(������@h�������@h�������@h�������@h�������@(�����"`(�������`�������`�������`�������`������� ������(�������(�������`�������h��������(�������(������@(������@(�������(������@h�������@h�������@(������@h�������@(������@h�������@h�������@h�������@h�������@h��������`��������������(��� ��h���h���h���h�� h� h� �h���h�� � ������������������������ ��(��� �� ��h��� ��h���h���h���h��� � h� !h�!"h�"#h�#$h��%���h���h��� ��h�$�h�B������������� ���������������� !"#$�����������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:48:31Z</structure-indexed-at> </compound>