4-[3-oxidanylidene-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]propyl]-1,4-benzoxazin-3-one

Systemtic Name: 4-[3-oxidanylidene-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]propyl]-1,4-benzoxazin-3-one Openeye Name: 4-[3-[4-[(4-isopropylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-propyl]-1,4-benzoxazin-3-one CAS Name: 4-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]-1-piperazin-4-iumyl]propyl]-1,4-benzoxazin-3-one IUPAC Name: 4-[3-oxo-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]propyl]-1,4-benzoxazin-3-one Traditional Name: 4-[3-[4-(4-isopropylbenzyl)piperazin-4-ium-1-yl]-3-keto-propyl]-1,4-benzoxazin-3-one Formula: C25H32N3O3+ MolecularWeight: 422.53988

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=C(C=C1)C[NH+]2CCN(CC2)C(=O)CCN3C(=O)COC4=CC=CC=C43

Isomeric SMILES

CC(C)C1=CC=C(C=C1)C[NH+]2CCN(CC2)C(=O)CCN3C(=O)COC4=CC=CC=C43

InChI

InChI=1S/C25H31N3O3/c1-19(2)21-9-7-20(8-10-21)17-26-13-15-27(16-14-26)24(29)11-12-28-22-5-3-4-6-23(22)31-18-25(28)30/h3-10,19H,11-18H2,1-2H3/p+1