6,8-bis(azepan-1-ium-1-ylmethyl)-4-oxidanylidene-2-phenyl-chromene-5,7-diolate

Systemtic Name: 6,8-bis(azepan-1-ium-1-ylmethyl)-4-oxidanylidene-2-phenyl-chromene-5,7-diolate Openeye Name: 6,8-bis(azepan-1-ium-1-ylmethyl)-4-oxo-2-phenyl-chromene-5,7-diolate CAS Name: 6,8-bis(1-azepan-1-iumylmethyl)-4-oxo-2-phenyl-1-benzopyran-5,7-diolate IUPAC Name: 6,8-bis(azepan-1-ium-1-ylmethyl)-4-oxo-2-phenylchromene-5,7-diolate Traditional Name: 6,8-bis(azepan-1-ium-1-ylmethyl)-4-keto-2-phenyl-chromene-5,7-diolate Formula: C29H36N2O4 MolecularWeight: 476.60714

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2=C(C(=C3C(=C2[O-])C(=O)C=C(O3)C4=CC=CC=C4)C[NH+]5CCCCCC5)[O-]

Isomeric SMILES

C1CCC[NH+](CC1)CC2=C(C(=C3C(=C2[O-])C(=O)C=C(O3)C4=CC=CC=C4)C[NH+]5CCCCCC5)[O-]

InChI

InChI=1S/C29H36N2O4/c32-24-18-25(21-12-6-5-7-13-21)35-29-23(20-31-16-10-3-4-11-17-31)27(33)22(28(34)26(24)29)19-30-14-8-1-2-9-15-30/h5-7,12-13,18,33-34H,1-4,8-11,14-17,19-20H2