3-[(4-nitrophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,6-dione

Systemtic Name: 3-[(4-nitrophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,6-dione Openeye Name: 3-[(4-nitrophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,6-dione CAS Name: 3-[(4-nitrophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,6-dione IUPAC Name: 3-[(4-nitrophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,6-dione Traditional Name: 3-(4-nitrobenzyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,6-quinone Formula: C19H31N7O4 MolecularWeight: 421.49394

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Descriptors Computed from Structure

Canonical SMILES:

C1CNCCNC(=O)CNC(C(=O)NCCNCCN1)CC2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

C1CNCCNC(=O)CNC(C(=O)NCCNCCN1)CC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C19H31N7O4/c27-18-14-25-17(13-15-1-3-16(4-2-15)26(29)30)19(28)24-12-10-22-8-6-20-5-7-21-9-11-23-18/h1-4,17,20-22,25H,5-14H2,(H,23,27)(H,24,28)