2-[4-(1-adamantylcarbonyl)-1,4-diazepan-1-yl]-7-methyl-quinolin-1-ium-3-carbonitrile

Systemtic Name: 2-[4-(1-adamantylcarbonyl)-1,4-diazepan-1-yl]-7-methyl-quinolin-1-ium-3-carbonitrile Openeye Name: 2-[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-7-methyl-quinolin-1-ium-3-carbonitrile CAS Name: 2-[4-[1-adamantyl(oxo)methyl]-1,4-diazepan-1-yl]-7-methyl-3-quinolin-1-iumcarbonitrile IUPAC Name: 2-[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-7-methylquinolin-1-ium-3-carbonitrile Traditional Name: 2-[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-7-methyl-quinolin-1-ium-3-carbonitrile Formula: C27H33N4O+ MolecularWeight: 429.57712

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)C=C(C(=[NH+]2)N3CCCN(CC3)C(=O)C45CC6CC(C4)CC(C6)C5)C#N

Isomeric SMILES

CC1=CC2=C(C=C1)C=C(C(=[NH+]2)N3CCCN(CC3)C(=O)C45CC6CC(C4)CC(C6)C5)C#N

InChI

InChI=1S/C27H32N4O/c1-18-3-4-22-13-23(17-28)25(29-24(22)9-18)30-5-2-6-31(8-7-30)26(32)27-14-19-10-20(15-27)12-21(11-19)16-27/h3-4,9,13,19-21H,2,5-8,10-12,14-16H2,1H3/p+1