3-[4-(azepan-1-ium-1-ylmethyl)phenoxy]propanoate

Systemtic Name: 3-[4-(azepan-1-ium-1-ylmethyl)phenoxy]propanoate Openeye Name: 3-[4-(azepan-1-ium-1-ylmethyl)phenoxy]propanoate CAS Name: 3-[4-(1-azepan-1-iumylmethyl)phenoxy]propanoate IUPAC Name: 3-[4-(azepan-1-ium-1-ylmethyl)phenoxy]propanoate Traditional Name: 3-[4-(azepan-1-ium-1-ylmethyl)phenoxy]propionate Formula: C16H23NO3 MolecularWeight: 277.35872

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2=CC=C(C=C2)OCCC(=O)[O-]

Isomeric SMILES

C1CCC[NH+](CC1)CC2=CC=C(C=C2)OCCC(=O)[O-]

InChI

InChI=1S/C16H23NO3/c18-16(19)9-12-20-15-7-5-14(6-8-15)13-17-10-3-1-2-4-11-17/h5-8H,1-4,9-13H2,(H,18,19)