2-[[(3S)-1-cycloheptylpiperidin-1-ium-3-yl]carbamoyl]quinazolin-4-olate

Systemtic Name: 2-[[(3S)-1-cycloheptylpiperidin-1-ium-3-yl]carbamoyl]quinazolin-4-olate Openeye Name: 2-[[(3S)-1-cycloheptylpiperidin-1-ium-3-yl]carbamoyl]quinazolin-4-olate CAS Name: 2-[[[(3S)-1-cycloheptyl-3-piperidin-1-iumyl]amino]-oxomethyl]-4-quinazolinolate IUPAC Name: 2-[[(3S)-1-cycloheptylpiperidin-1-ium-3-yl]carbamoyl]quinazolin-4-olate Traditional Name: 2-[[(3S)-1-cycloheptylpiperidin-1-ium-3-yl]carbamoyl]quinazolin-4-olate Formula: C21H28N4O2 MolecularWeight: 368.47262

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCC(CC1)[NH+]2CCCC(C2)NC(=O)C3=NC4=CC=CC=C4C(=N3)[O-]

Isomeric SMILES

C1CCCC(CC1)[NH+]2CCC[C@@H](C2)NC(=O)C3=NC4=CC=CC=C4C(=N3)[O-]

InChI

InChI=1S/C21H28N4O2/c26-20-17-11-5-6-12-18(17)23-19(24-20)21(27)22-15-8-7-13-25(14-15)16-9-3-1-2-4-10-16/h5-6,11-12,15-16H,1-4,7-10,13-14H2,(H,22,27)(H,23,24,26)/t15-/m0/s1