N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-2-(4-methylpiperazin-4-ium-1-yl)quinazolin-4-amine

Systemtic Name: N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-2-(4-methylpiperazin-4-ium-1-yl)quinazolin-4-amine Openeye Name: N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-2-(4-methylpiperazin-4-ium-1-yl)quinazolin-4-amine CAS Name: N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-2-(4-methyl-1-piperazin-4-iumyl)-4-quinazolinamine IUPAC Name: N-[(3S,5R)-3,5-dimethyl-1-adamantyl]-2-(4-methylpiperazin-4-ium-1-yl)quinazolin-4-amine Traditional Name: [(3S,5R)-3,5-dimethyl-1-adamantyl]-[2-(4-methylpiperazin-4-ium-1-yl)quinazolin-4-yl]amine Formula: C25H36N5+ MolecularWeight: 406.58684

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Descriptors Computed from Structure

Canonical SMILES:

CC12CC3CC(C1)(CC(C3)(C2)NC4=NC(=NC5=CC=CC=C54)N6CC[NH+](CC6)C)C

Isomeric SMILES

C[C@@]12CC3C[C@@](C1)(CC(C3)(C2)NC4=NC(=NC5=CC=CC=C54)N6CC[NH+](CC6)C)C

InChI

InChI=1S/C25H35N5/c1-23-12-18-13-24(2,15-23)17-25(14-18,16-23)28-21-19-6-4-5-7-20(19)26-22(27-21)30-10-8-29(3)9-11-30/h4-7,18H,8-17H2,1-3H3,(H,26,27,28)/p+1/t18?,23-,24+,25?