2-[1-(aminomethyl)cycloheptyl]ethanoic acid; butyl 4-methylbenzenesulfonate

Systemtic Name: 2-[1-(aminomethyl)cycloheptyl]ethanoic acid; butyl 4-methylbenzenesulfonate Openeye Name: 2-[1-(aminomethyl)cycloheptyl]acetic acid; butyl 4-methylbenzenesulfonate CAS Name: 2-[1-(aminomethyl)cycloheptyl]acetic acid; 4-methylbenzenesulfonic acid butyl ester IUPAC Name: 2-[1-(aminomethyl)cycloheptyl]acetic acid; butyl 4-methylbenzenesulfonate Traditional Name: 2-[1-(aminomethyl)cycloheptyl]acetic acid; 4-methylbenzenesulfonic acid butyl ester Formula: C21H35NO5S MolecularWeight: 413.5713

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOS(=O)(=O)C1=CC=C(C=C1)C.C1CCCC(CC1)(CC(=O)O)CN

Isomeric SMILES

CCCCOS(=O)(=O)C1=CC=C(C=C1)C.C1CCCC(CC1)(CC(=O)O)CN

InChI

InChI=1S/C11H16O3S.C10H19NO2/c1-3-4-9-14-15(12,13)11-7-5-10(2)6-8-11;11-8-10(7-9(12)13)5-3-1-2-4-6-10/h5-8H,3-4,9H2,1-2H3;1-8,11H2,(H,12,13)