N-[2-(3,4-dimethylphenoxy)ethyl]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitro-aniline

Systemtic Name: N-[2-(3,4-dimethylphenoxy)ethyl]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitro-aniline Openeye Name: N-[2-(3,4-dimethylphenoxy)ethyl]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitro-aniline CAS Name: N-[2-(3,4-dimethylphenoxy)ethyl]-5-(4-methyl-1-piperazin-4-iumyl)-2-nitroaniline IUPAC Name: N-[2-(3,4-dimethylphenoxy)ethyl]-5-(4-methylpiperazin-4-ium-1-yl)-2-nitroaniline Traditional Name: 2-(3,4-dimethylphenoxy)ethyl-[5-(4-methylpiperazin-4-ium-1-yl)-2-nitro-phenyl]amine Formula: C21H29N4O3+ MolecularWeight: 385.47996

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)OCCNC2=C(C=CC(=C2)N3CC[NH+](CC3)C)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(C=C(C=C1)OCCNC2=C(C=CC(=C2)N3CC[NH+](CC3)C)[N+](=O)[O-])C

InChI

InChI=1S/C21H28N4O3/c1-16-4-6-19(14-17(16)2)28-13-8-22-20-15-18(5-7-21(20)25(26)27)24-11-9-23(3)10-12-24/h4-7,14-15,22H,8-13H2,1-3H3/p+1