2-(octan-2-ylamino)ethyl 4-(diethylamino)benzoate hydrate hydrochloride

Systemtic Name: 2-(octan-2-ylamino)ethyl 4-(diethylamino)benzoate hydrate hydrochloride Openeye Name: 2-(1-methylheptylamino)ethyl 4-(diethylamino)benzoate hydrate hydrochloride CAS Name: 4-(diethylamino)benzoic acid 2-(octan-2-ylamino)ethyl ester hydrate hydrochloride IUPAC Name: 2-(octan-2-ylamino)ethyl 4-(diethylamino)benzoate hydrate hydrochloride Traditional Name: 4-(diethylamino)benzoic acid 2-(1-methylheptylamino)ethyl ester hydrate hydrochloride Formula: C21H39ClN2O3 MolecularWeight: 402.99896

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(C)NCCOC(=O)C1=CC=C(C=C1)N(CC)CC.O.Cl

Isomeric SMILES

CCCCCCC(C)NCCOC(=O)C1=CC=C(C=C1)N(CC)CC.O.Cl

InChI

InChI=1S/C21H36N2O2.ClH.H2O/c1-5-8-9-10-11-18(4)22-16-17-25-21(24)19-12-14-20(15-13-19)23(6-2)7-3;;/h12-15,18,22H,5-11,16-17H2,1-4H3;1H;1H2