5-azanyl-2-(3,4-dimethoxyphenyl)-6-ethyl-4-nitro-3-propyl-benzamide hydrate

Systemtic Name: 5-azanyl-2-(3,4-dimethoxyphenyl)-6-ethyl-4-nitro-3-propyl-benzamide hydrate Openeye Name: 5-amino-2-(3,4-dimethoxyphenyl)-6-ethyl-4-nitro-3-propyl-benzamide hydrate CAS Name: 5-amino-2-(3,4-dimethoxyphenyl)-6-ethyl-4-nitro-3-propylbenzamide hydrate IUPAC Name: 5-amino-2-(3,4-dimethoxyphenyl)-6-ethyl-4-nitro-3-propylbenzamide hydrate Traditional Name: 5-amino-2-(3,4-dimethoxyphenyl)-6-ethyl-4-nitro-3-propyl-benzamide hydrate Formula: C20H27N3O6 MolecularWeight: 405.44488

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C(=C(C(=C1C2=CC(=C(C=C2)OC)OC)C(=O)N)CC)N)[N+](=O)[O-].O

Isomeric SMILES

CCCC1=C(C(=C(C(=C1C2=CC(=C(C=C2)OC)OC)C(=O)N)CC)N)[N+](=O)[O-].O

InChI

InChI=1S/C20H25N3O5.H2O/c1-5-7-13-16(11-8-9-14(27-3)15(10-11)28-4)17(20(22)24)12(6-2)18(21)19(13)23(25)26;/h8-10H,5-7,21H2,1-4H3,(H2,22,24);1H2