calcium 3-(3-ethyl-1-methyl-azepan-3-yl)phenolate

Systemtic Name: calcium 3-(3-ethyl-1-methyl-azepan-3-yl)phenolate Openeye Name: calcium 3-(3-ethyl-1-methyl-azepan-3-yl)phenolate CAS Name: calcium 3-(3-ethyl-1-methyl-3-azepanyl)phenolate IUPAC Name: calcium 3-(3-ethyl-1-methylazepan-3-yl)phenolate Traditional Name: calcium 3-(3-ethyl-1-methyl-azepan-3-yl)phenolate Formula: C30H44CaN2O2 MolecularWeight: 504.76056

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Descriptors Computed from Structure

Canonical SMILES:

CCC1(CCCCN(C1)C)C2=CC(=CC=C2)[O-].CCC1(CCCCN(C1)C)C2=CC(=CC=C2)[O-].[Ca+2]

Isomeric SMILES

CCC1(CCCCN(C1)C)C2=CC(=CC=C2)[O-].CCC1(CCCCN(C1)C)C2=CC(=CC=C2)[O-].[Ca+2]

InChI

InChI=1S/2C15H23NO.Ca/c2*1-3-15(9-4-5-10-16(2)12-15)13-7-6-8-14(17)11-13;/h2*6-8,11,17H,3-5,9-10,12H2,1-2H3;/q;;+2/p-2