2-[4-[3-[2-(3-methylphenoxy)ethylamino]-4-nitro-phenyl]piperazin-1-ium-1-yl]ethanol

Systemtic Name: 2-[4-[3-[2-(3-methylphenoxy)ethylamino]-4-nitro-phenyl]piperazin-1-ium-1-yl]ethanol Openeye Name: 2-[4-[3-[2-(3-methylphenoxy)ethylamino]-4-nitro-phenyl]piperazin-1-ium-1-yl]ethanol CAS Name: 2-[4-[3-[2-(3-methylphenoxy)ethylamino]-4-nitrophenyl]-1-piperazin-1-iumyl]ethanol IUPAC Name: 2-[4-[3-[2-(3-methylphenoxy)ethylamino]-4-nitrophenyl]piperazin-1-ium-1-yl]ethanol Traditional Name: 2-[4-[3-[2-(3-methylphenoxy)ethylamino]-4-nitro-phenyl]piperazin-1-ium-1-yl]ethanol Formula: C21H29N4O4+ MolecularWeight: 401.47936

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N4O4/c1-17-3-2-4-19(15-17)29-14-7-22-20-16-18(5-6-21(20)25(27)28)24-10-8-23(9-11-24)12-13-26/h2-6,15-16,22,26H,7-14H2,1H3/p+1