sodium (E)-(7-chloranyl-1-dodecyl-2-oxidanylidene-5-phenyl-1,4-benzodiazepin-3-ylidene)methanolate

Systemtic Name: sodium (E)-(7-chloranyl-1-dodecyl-2-oxidanylidene-5-phenyl-1,4-benzodiazepin-3-ylidene)methanolate Openeye Name: sodium (E)-(7-chloro-1-dodecyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-ylidene)methanolate CAS Name: sodium (E)-(7-chloro-1-dodecyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-ylidene)methanolate IUPAC Name: sodium (E)-(7-chloro-1-dodecyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-ylidene)methanolate Traditional Name: sodium (E)-(7-chloro-2-keto-1-lauryl-5-phenyl-1,4-benzodiazepin-3-ylidene)methanolate Formula: C28H34ClN2NaO2 MolecularWeight: 489.02453

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCN1C2=C(C=C(C=C2)Cl)C(=NC(=C[O-])C1=O)C3=CC=CC=C3.[Na+]

Isomeric SMILES

CCCCCCCCCCCCN1C2=C(C=C(C=C2)Cl)C(=N/C(=C/[O-])/C1=O)C3=CC=CC=C3.[Na+]

InChI

InChI=1S/C28H35ClN2O2.Na/c1-2-3-4-5-6-7-8-9-10-14-19-31-26-18-17-23(29)20-24(26)27(22-15-12-11-13-16-22)30-25(21-32)28(31)33;/h11-13,15-18,20-21,32H,2-10,14,19H2,1H3;/q;+1/p-1/b25-21+;