2-[4-(dibutylamino)but-1-ynyl]-2-phenyl-indene-1,3-dione hydrochloride

Systemtic Name: 2-[4-(dibutylamino)but-1-ynyl]-2-phenyl-indene-1,3-dione hydrochloride Openeye Name: 2-[4-(dibutylamino)but-1-ynyl]-2-phenyl-indane-1,3-dione hydrochloride CAS Name: 2-[4-(dibutylamino)but-1-ynyl]-2-phenylindene-1,3-dione hydrochloride IUPAC Name: 2-[4-(dibutylamino)but-1-ynyl]-2-phenylindene-1,3-dione hydrochloride Traditional Name: 2-[4-(dibutylamino)but-1-ynyl]-2-phenyl-indane-1,3-quinone hydrochloride Formula: C27H32ClNO2 MolecularWeight: 438.00148

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN(CCCC)CCC#CC1(C(=O)C2=CC=CC=C2C1=O)C3=CC=CC=C3.Cl

Isomeric SMILES

CCCCN(CCCC)CCC#CC1(C(=O)C2=CC=CC=C2C1=O)C3=CC=CC=C3.Cl

InChI

InChI=1S/C27H31NO2.ClH/c1-3-5-19-28(20-6-4-2)21-13-12-18-27(22-14-8-7-9-15-22)25(29)23-16-10-11-17-24(23)26(27)30;/h7-11,14-17H,3-6,13,19-21H2,1-2H3;1H