(5-acetyl-1-methylpyrrol-3-yl)azanium;1-(5-amino-3-methyl-1H-imidazol-3-ium-2-yl)ethanone;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;1,4-dimethylimidazole-2-carboxylic acid;1,4-dimethylpyrrole-2-carboxylic acid;1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone;dichloride

C52H65Cl2N17O14 — CID 159683499

About (5-acetyl-1-methylpyrrol-3-yl)azanium;1-(5-amino-3-methyl-1H-imidazol-3-ium-2-yl)ethanone;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;1,4-dimethylimidazole-2-carboxylic acid;1,4-dimethylpyrrole-2-carboxylic acid;1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone;dichloride

(5-acetyl-1-methylpyrrol-3-yl)azanium;1-(5-amino-3-methyl-1H-imidazol-3-ium-2-yl)ethanone;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;1,4-dimethylimidazole-2-carboxylic acid;1,4-dimethylpyrrole-2-carboxylic acid;1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone;dichloride (PubChem CID 159683499) has the molecular formula C52H65Cl2N17O14 and a molecular weight of 1223.10 g/mol. Its IUPAC name is (5-acetyl-1-methylpyrrol-3-yl)azanium;1-(5-amino-3-methyl-1H-imidazol-3-ium-2-yl)ethanone;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;1,4-dimethylimidazole-2-carboxylic acid;1,4-dimethylpyrrole-2-carboxylic acid;1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone;dichloride.

Molecular Properties

• Compound Name: (5-acetyl-1-methylpyrrol-3-yl)azanium;1-(5-amino-3-methyl-1H-imidazol-3-ium-2-yl)ethanone;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;1,4-dimethylimidazole-2-carboxylic acid;1,4-dimethylpyrrole-2-carboxylic acid;1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone;dichloride
• PubChem CID: 159683499
• Molecular Formula: C52H65Cl2N17O14
• Molecular Weight: 1223.10 g/mol
• Exact Mass: 1221.43
• IUPAC Name: (5-acetyl-1-methylpyrrol-3-yl)azanium;1-(5-amino-3-methyl-1H-imidazol-3-ium-2-yl)ethanone;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;1,4-dimethylimidazole-2-carboxylic acid;1,4-dimethylpyrrole-2-carboxylic acid;1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone;dichloride
• SMILES: CC(=O)c1[nH]c(N)c[n+]1C.CC(=O)c1cc([N+](=O)[O-])cn1C.CC(=O)c1cc([NH3+])cn1C.CC(=O)c1nc([N+](=O)[O-])cn1C.Cc1cc(C(=O)O)n(C)c1.Cc1cc(C(=O)On2nnc3ccccc32)n(C)c1.Cc1cn(C)c(C(=O)O)n1.[Cl-].[Cl-]
• InChI: InChI=1S/C13H12N4O2.C7H8N2O3.C7H10N2O.C7H9NO2.C6H7N3O3.C6H9N3O.C6H8N2O2.2ClH/c1-9-7-12(16(2)8-9)13(18)19-17-11-6-4-3-5-10(11)14-15-17;1-5(10)7-3-6(9(11)12)4-8(7)2;1-5(10)7-3-6(8)4-9(7)2;1-5-3-6(7(9)10)8(2)4-5;1-4(10)6-7-5(9(11)12)3-8(6)2;1-4(10)6-8-5(7)3-9(6)2;1-4-3-8(2)5(7-4)6(9)10;;/h3-8H,1-2H3;3-4H,1-2H3;3-4H,8H2,1-2H3;3-4H,1-2H3,(H,9,10);3H,1-2H3;3H,7H2,1-2H3;3H,1-2H3,(H,9,10);2*1H
• InChIKey: GAEAMBYSIXWJNS-UHFFFAOYSA-N
• XLogP: -1.79
• TPSA: 414.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1223.10
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-1-methylpyrrol-3-yl)azanium;1-(5-amino-3-methyl-1H-imidazol-3-ium-2-yl)ethanone;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;1,4-dimethylimidazole-2-carboxylic acid;1,4-dimethylpyrrole-2-carboxylic acid;1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone;dichloride?

The IUPAC name of (5-acetyl-1-methylpyrrol-3-yl)azanium;1-(5-amino-3-methyl-1H-imidazol-3-ium-2-yl)ethanone;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;1,4-dimethylimidazole-2-carboxylic acid;1,4-dimethylpyrrole-2-carboxylic acid;1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone;dichloride (CID 159683499) is (5-acetyl-1-methylpyrrol-3-yl)azanium;1-(5-amino-3-methyl-1H-imidazol-3-ium-2-yl)ethanone;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;1,4-dimethylimidazole-2-carboxylic acid;1,4-dimethylpyrrole-2-carboxylic acid;1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone;dichloride.

What is the SMILES notation for (5-acetyl-1-methylpyrrol-3-yl)azanium;1-(5-amino-3-methyl-1H-imidazol-3-ium-2-yl)ethanone;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;1,4-dimethylimidazole-2-carboxylic acid;1,4-dimethylpyrrole-2-carboxylic acid;1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone;dichloride?

The canonical SMILES for (5-acetyl-1-methylpyrrol-3-yl)azanium;1-(5-amino-3-methyl-1H-imidazol-3-ium-2-yl)ethanone;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;1,4-dimethylimidazole-2-carboxylic acid;1,4-dimethylpyrrole-2-carboxylic acid;1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone;dichloride is CC(=O)c1[nH]c(N)c[n+]1C.CC(=O)c1cc([N+](=O)[O-])cn1C.CC(=O)c1cc([NH3+])cn1C.CC(=O)c1nc([N+](=O)[O-])cn1C.Cc1cc(C(=O)O)n(C)c1.Cc1cc(C(=O)On2nnc3ccccc32)n(C)c1.Cc1cn(C)c(C(=O)O)n1.[Cl-].[Cl-].

What is the InChIKey of (5-acetyl-1-methylpyrrol-3-yl)azanium;1-(5-amino-3-methyl-1H-imidazol-3-ium-2-yl)ethanone;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;1,4-dimethylimidazole-2-carboxylic acid;1,4-dimethylpyrrole-2-carboxylic acid;1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone;dichloride?

The InChIKey is GAEAMBYSIXWJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2.C7H8N2O3.C7H10N2O.C7H9NO2.C6H7N3O3.C6H9N3O.C6H8N2O2.2ClH/c1-9-7-12(16(2)8-9)13(18)19-17-11-6-4-3-5-10(11)14-15-17;1-5(10)7-3-6(9(11)12)4-8(7)2;1-5(10)7-3-6(8)4-9(7)2;1-5-3-6(7(9)10)8(2)4-5;1-4(10)6-7-5(9(11)12)3-8(6)2;1-4(10)6-8-5(7)3-9(6)2;1-4-3-8(2)5(7-4)6(9)10;;/h3-8H,1-2H3;3-4H,1-2H3;3-4H,8H2,1-2H3;3-4H,1-2H3,(H,9,10);3H,1-2H3;3H,7H2,1-2H3;3H,1-2H3,(H,9,10);2*1H.

What are the key properties of (5-acetyl-1-methylpyrrol-3-yl)azanium;1-(5-amino-3-methyl-1H-imidazol-3-ium-2-yl)ethanone;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;1,4-dimethylimidazole-2-carboxylic acid;1,4-dimethylpyrrole-2-carboxylic acid;1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone;dichloride?

(5-acetyl-1-methylpyrrol-3-yl)azanium;1-(5-amino-3-methyl-1H-imidazol-3-ium-2-yl)ethanone;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;1,4-dimethylimidazole-2-carboxylic acid;1,4-dimethylpyrrole-2-carboxylic acid;1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone;dichloride has a molecular weight of 1223.10 g/mol, XLogP of -1.79, 10 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (5-acetyl-1-methylpyrrol-3-yl)azanium;1-(5-amino-3-methyl-1H-imidazol-3-ium-2-yl)ethanone;benzotriazol-1-yl 1,4-dimethylpyrrole-2-carboxylate;1,4-dimethylimidazole-2-carboxylic acid;1,4-dimethylpyrrole-2-carboxylic acid;1-(1-methyl-4-nitroimidazol-2-yl)ethanone;1-(1-methyl-4-nitropyrrol-2-yl)ethanone;dichloride is sourced from PubChem (CID 159683499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).