N',N'-diethyl-N-[(2-nitro-3-phenyl-1-benzofuran-5-yl)methyl]propane-1,3-diamine hydrate dihydrochloride

Systemtic Name: N',N'-diethyl-N-[(2-nitro-3-phenyl-1-benzofuran-5-yl)methyl]propane-1,3-diamine hydrate dihydrochloride Openeye Name: N',N'-diethyl-N-[(2-nitro-3-phenyl-benzofuran-5-yl)methyl]propane-1,3-diamine hydrate dihydrochloride CAS Name: N',N'-diethyl-N-[(2-nitro-3-phenyl-5-benzofuranyl)methyl]propane-1,3-diamine hydrate dihydrochloride IUPAC Name: N',N'-diethyl-N-[(2-nitro-3-phenyl-1-benzofuran-5-yl)methyl]propane-1,3-diamine hydrate dihydrochloride Traditional Name: diethyl-[3-[(2-nitro-3-phenyl-benzofuran-5-yl)methylamino]propyl]amine hydrate dihydrochloride Formula: C22H31Cl2N3O4 MolecularWeight: 472.40524

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCCNCC1=CC2=C(C=C1)OC(=C2C3=CC=CC=C3)[N+](=O)[O-].O.Cl.Cl

Isomeric SMILES

CCN(CC)CCCNCC1=CC2=C(C=C1)OC(=C2C3=CC=CC=C3)[N+](=O)[O-].O.Cl.Cl

InChI

InChI=1S/C22H27N3O3.2ClH.H2O/c1-3-24(4-2)14-8-13-23-16-17-11-12-20-19(15-17)21(22(28-20)25(26)27)18-9-6-5-7-10-18;;;/h5-7,9-12,15,23H,3-4,8,13-14,16H2,1-2H3;2*1H;1H2