3-[[6-azanyl-1-(1-oxidanylhexyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-benzoate

Systemtic Name: 3-[[6-azanyl-1-(1-oxidanylhexyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-benzoate Openeye Name: 3-[[6-amino-1-(1-hydroxyhexyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-benzoate CAS Name: 3-[[6-amino-1-(1-hydroxyhexyl)-1-cyclohexa-2,4-dienyl]methyl]-2-methylbenzoate IUPAC Name: 3-[[6-amino-1-(1-hydroxyhexyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methylbenzoate Traditional Name: 3-[[6-amino-1-(1-hydroxyhexyl)cyclohexa-2,4-dien-1-yl]methyl]-2-methyl-benzoate Formula: C21H28NO3- MolecularWeight: 342.45192

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C1(C=CC=CC1N)CC2=CC=CC(=C2C)C(=O)[O-])O

Isomeric SMILES

CCCCCC(C1(C=CC=CC1N)CC2=CC=CC(=C2C)C(=O)[O-])O

InChI

InChI=1S/C21H29NO3/c1-3-4-5-12-19(23)21(13-7-6-11-18(21)22)14-16-9-8-10-17(15(16)2)20(24)25/h6-11,13,18-19,23H,3-5,12,14,22H2,1-2H3,(H,24,25)/p-1