4-methyl-7-methylsulfonyl-2-[(4S)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)azepan-1-yl]quinazoline

Systemtic Name: 4-methyl-7-methylsulfonyl-2-[(4S)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)azepan-1-yl]quinazoline Openeye Name: 4-methyl-7-methylsulfonyl-2-[(4S)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)azepan-1-yl]quinazoline CAS Name: 4-methyl-7-methylsulfonyl-2-[(4S)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-1-azepanyl]quinazoline IUPAC Name: 4-methyl-7-methylsulfonyl-2-[(4S)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)azepan-1-yl]quinazoline Traditional Name: 7-mesyl-4-methyl-2-[(4S)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)azepan-1-yl]quinazoline Formula: C25H31N4O2S+ MolecularWeight: 451.60424

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC2=C1C=CC(=C2)S(=O)(=O)C)N3CCCC(CC3)[NH+]4CCC5=CC=CC=C5C4

Isomeric SMILES

CC1=NC(=NC2=C1C=CC(=C2)S(=O)(=O)C)N3CCC[C@@H](CC3)[NH+]4CCC5=CC=CC=C5C4

InChI

InChI=1S/C25H30N4O2S/c1-18-23-10-9-22(32(2,30)31)16-24(23)27-25(26-18)28-13-5-8-21(12-15-28)29-14-11-19-6-3-4-7-20(19)17-29/h3-4,6-7,9-10,16,21H,5,8,11-15,17H2,1-2H3/p+1/t21-/m0/s1