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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)OCCNC2=C(C=CC(=C2)N3CC[NH2+]C(C3)C)[N+](=O)[O-]

Isomeric SMILES

CCC1=CC=C(C=C1)OCCNC2=C(C=CC(=C2)N3CC[NH2+][C@H](C3)C)[N+](=O)[O-]

InChI

InChI=1S/C21H28N4O3/c1-3-17-4-7-19(8-5-17)28-13-11-23-20-14-18(6-9-21(20)25(26)27)24-12-10-22-16(2)15-24/h4-9,14,16,22-23H,3,10-13,15H2,1-2H3/p+1/t16-/m0/s1