6-butanoyl-2,2-dimethyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1,4-benzoxazin-3-one

Systemtic Name: 6-butanoyl-2,2-dimethyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1,4-benzoxazin-3-one Openeye Name: 6-butanoyl-2,2-dimethyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1,4-benzoxazin-3-one CAS Name: 2,2-dimethyl-6-(1-oxobutyl)-4-[2-(1-pyrrolidin-1-iumyl)ethyl]-1,4-benzoxazin-3-one IUPAC Name: 6-butanoyl-2,2-dimethyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1,4-benzoxazin-3-one Traditional Name: 6-butyryl-2,2-dimethyl-4-(2-pyrrolidin-1-ium-1-ylethyl)-1,4-benzoxazin-3-one Formula: C20H29N2O3+ MolecularWeight: 345.45586

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)C1=CC2=C(C=C1)OC(C(=O)N2CC[NH+]3CCCC3)(C)C

Isomeric SMILES

CCCC(=O)C1=CC2=C(C=C1)OC(C(=O)N2CC[NH+]3CCCC3)(C)C

InChI

InChI=1S/C20H28N2O3/c1-4-7-17(23)15-8-9-18-16(14-15)22(19(24)20(2,3)25-18)13-12-21-10-5-6-11-21/h8-9,14H,4-7,10-13H2,1-3H3/p+1