tert-butyl N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-3-oxidanylidene-propyl]carbamate

Systemtic Name: tert-butyl N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-3-oxidanylidene-propyl]carbamate Openeye Name: tert-butyl N-[3-[4-(o-tolylmethyl)-1,4-diazepan-4-ium-1-yl]-3-oxo-propyl]carbamate CAS Name: N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-3-oxopropyl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[3-[4-[(2-methylphenyl)methyl]-1,4-diazepan-4-ium-1-yl]-3-oxopropyl]carbamate Traditional Name: N-[3-keto-3-[4-(2-methylbenzyl)-1,4-diazepan-4-ium-1-yl]propyl]carbamic acid tert-butyl ester Formula: C21H34N3O3+ MolecularWeight: 376.51296

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCCN(CC2)C(=O)CCNC(=O)OC(C)(C)C

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCCN(CC2)C(=O)CCNC(=O)OC(C)(C)C

InChI

InChI=1S/C21H33N3O3/c1-17-8-5-6-9-18(17)16-23-12-7-13-24(15-14-23)19(25)10-11-22-20(26)27-21(2,3)4/h5-6,8-9H,7,10-16H2,1-4H3,(H,22,26)/p+1