6-azanyl-5-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]ethanoyl]-3-methyl-1-propyl-pyrimidine-2,4-dione

Systemtic Name: 6-azanyl-5-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]ethanoyl]-3-methyl-1-propyl-pyrimidine-2,4-dione Openeye Name: 6-amino-5-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]-3-methyl-1-propyl-pyrimidine-2,4-dione CAS Name: 6-amino-5-[2-[(2S)-2-(4-methoxyphenyl)-1-azepan-1-iumyl]-1-oxoethyl]-3-methyl-1-propylpyrimidine-2,4-dione IUPAC Name: 6-amino-5-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]-3-methyl-1-propylpyrimidine-2,4-dione Traditional Name: 6-amino-5-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetyl]-3-methyl-1-propyl-pyrimidine-2,4-quinone Formula: C23H33N4O4+ MolecularWeight: 429.53252

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(=C(C(=O)N(C1=O)C)C(=O)C[NH+]2CCCCCC2C3=CC=C(C=C3)OC)N

Isomeric SMILES

CCCN1C(=C(C(=O)N(C1=O)C)C(=O)C[NH+]2CCCCC[C@H]2C3=CC=C(C=C3)OC)N

InChI

InChI=1S/C23H32N4O4/c1-4-13-27-21(24)20(22(29)25(2)23(27)30)19(28)15-26-14-7-5-6-8-18(26)16-9-11-17(31-3)12-10-16/h9-12,18H,4-8,13-15,24H2,1-3H3/p+1/t18-/m0/s1