5-azanylidene-3,3-dimethyl-5-oxidanidyl-pentanoate; 8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane

Systemtic Name: 5-azanylidene-3,3-dimethyl-5-oxidanidyl-pentanoate; 8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane Openeye Name: 5-imino-3,3-dimethyl-5-oxido-pentanoate; 8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane CAS Name: 5-imino-3,3-dimethyl-5-oxidopentanoate; 8-(2-pyrimidinyl)-8-aza-5-azoniaspiro[4.5]decane IUPAC Name: 5-imino-3,3-dimethyl-5-oxidopentanoate; 8-pyrimidin-2-yl-8-aza-5-azoniaspiro[4.5]decane Traditional Name: 5-imino-3,3-dimethyl-5-oxido-valerate; 8-(2-pyrimidyl)-8-aza-5-azoniaspiro[4.5]decane Formula: C31H49N9O3 MolecularWeight: 595.77926

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(CC(=N)[O-])CC(=O)[O-].C1CC[N+]2(C1)CCN(CC2)C3=NC=CC=N3.C1CC[N+]2(C1)CCN(CC2)C3=NC=CC=N3

Isomeric SMILES

CC(C)(CC(=N)[O-])CC(=O)[O-].C1CC[N+]2(C1)CCN(CC2)C3=NC=CC=N3.C1CC[N+]2(C1)CCN(CC2)C3=NC=CC=N3

InChI

InChI=1S/2C12H19N4.C7H13NO3/c2*1-2-9-16(8-1)10-6-15(7-11-16)12-13-4-3-5-14-12;1-7(2,3-5(8)9)4-6(10)11/h2*3-5H,1-2,6-11H2;3-4H2,1-2H3,(H2,8,9)(H,10,11)/q2*+1;/p-2