6-ethoxy-4-methyl-2-[(4S)-4-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-yl]azepan-1-yl]quinazoline

Systemtic Name: 6-ethoxy-4-methyl-2-[(4S)-4-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-yl]azepan-1-yl]quinazoline Openeye Name: 6-ethoxy-4-methyl-2-[(4S)-4-[4-(2-pyridylmethyl)piperazin-1-ium-1-yl]azepan-1-yl]quinazoline CAS Name: 6-ethoxy-4-methyl-2-[(4S)-4-[4-(2-pyridinylmethyl)-1-piperazin-1-iumyl]-1-azepanyl]quinazoline IUPAC Name: 6-ethoxy-4-methyl-2-[(4S)-4-[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-yl]azepan-1-yl]quinazoline Traditional Name: 6-ethoxy-4-methyl-2-[(4S)-4-[4-(2-pyridylmethyl)piperazin-1-ium-1-yl]azepan-1-yl]quinazoline Formula: C27H37N6O+ MolecularWeight: 461.62228

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC2=C(C=C1)N=C(N=C2C)N3CCCC(CC3)[NH+]4CCN(CC4)CC5=CC=CC=N5

Isomeric SMILES

CCOC1=CC2=C(C=C1)N=C(N=C2C)N3CCC[C@@H](CC3)[NH+]4CCN(CC4)CC5=CC=CC=N5

InChI

InChI=1S/C27H36N6O/c1-3-34-24-9-10-26-25(19-24)21(2)29-27(30-26)33-13-6-8-23(11-14-33)32-17-15-31(16-18-32)20-22-7-4-5-12-28-22/h4-5,7,9-10,12,19,23H,3,6,8,11,13-18,20H2,1-2H3/p+1/t23-/m0/s1