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

Systemtic Name: N-[2-(2-methylphenoxy)ethyl]-5-[(3S)-3-methylpiperazin-4-ium-1-yl]-2-nitro-aniline Openeye Name: N-[2-(2-methylphenoxy)ethyl]-5-[(3S)-3-methylpiperazin-4-ium-1-yl]-2-nitro-aniline CAS Name: N-[2-(2-methylphenoxy)ethyl]-5-[(3S)-3-methyl-1-piperazin-4-iumyl]-2-nitroaniline IUPAC Name: N-[2-(2-methylphenoxy)ethyl]-5-[(3S)-3-methylpiperazin-4-ium-1-yl]-2-nitroaniline Traditional Name: 2-(2-methylphenoxy)ethyl-[5-[(3S)-3-methylpiperazin-4-ium-1-yl]-2-nitro-phenyl]amine Formula: C20H27N4O3+ MolecularWeight: 371.45338

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CC[NH2+]1)C2=CC(=C(C=C2)[N+](=O)[O-])NCCOC3=CC=CC=C3C

Isomeric SMILES

C[C@H]1CN(CC[NH2+]1)C2=CC(=C(C=C2)[N+](=O)[O-])NCCOC3=CC=CC=C3C

InChI

InChI=1S/C20H26N4O3/c1-15-5-3-4-6-20(15)27-12-10-22-18-13-17(7-8-19(18)24(25)26)23-11-9-21-16(2)14-23/h3-8,13,16,21-22H,9-12,14H2,1-2H3/p+1/t16-/m0/s1