2-methyl-N1-(3-morpholin-4-ium-4-ylpropyl)-4,6-dinitro-N3-phenethyl-benzene-1,3-diamine

Systemtic Name: 2-methyl-N1-(3-morpholin-4-ium-4-ylpropyl)-4,6-dinitro-N3-phenethyl-benzene-1,3-diamine Openeye Name: 2-methyl-N1-(3-morpholin-4-ium-4-ylpropyl)-4,6-dinitro-N3-phenethyl-benzene-1,3-diamine CAS Name: 2-methyl-N1-[3-(4-morpholin-4-iumyl)propyl]-4,6-dinitro-N3-phenethylbenzene-1,3-diamine IUPAC Name: 2-methyl-1-N-(3-morpholin-4-ium-4-ylpropyl)-4,6-dinitro-3-N-phenethylbenzene-1,3-diamine Traditional Name: [2-methyl-4,6-dinitro-3-(phenethylamino)phenyl]-(3-morpholin-4-ium-4-ylpropyl)amine Formula: C22H30N5O5+ MolecularWeight: 444.5041

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC(=C1NCCC[NH+]2CCOCC2)[N+](=O)[O-])[N+](=O)[O-])NCCC3=CC=CC=C3

Isomeric SMILES

CC1=C(C(=CC(=C1NCCC[NH+]2CCOCC2)[N+](=O)[O-])[N+](=O)[O-])NCCC3=CC=CC=C3

InChI

InChI=1S/C22H29N5O5/c1-17-21(23-9-5-11-25-12-14-32-15-13-25)19(26(28)29)16-20(27(30)31)22(17)24-10-8-18-6-3-2-4-7-18/h2-4,6-7,16,23-24H,5,8-15H2,1H3/p+1