3H-benzimidazole-2,5-diamine;carbononitridic bromide;ethane;4-nitrobenzene-1,2-diamine;bis(6-nitro-1H-benzimidazol-2-amine)

C32H39BrN16O6 — CID 159031459

About 3H-benzimidazole-2,5-diamine;carbononitridic bromide;ethane;4-nitrobenzene-1,2-diamine;bis(6-nitro-1H-benzimidazol-2-amine)

3H-benzimidazole-2,5-diamine;carbononitridic bromide;ethane;4-nitrobenzene-1,2-diamine;bis(6-nitro-1H-benzimidazol-2-amine) (PubChem CID 159031459) has the molecular formula C32H39BrN16O6 and a molecular weight of 823.67 g/mol. Its IUPAC name is 3H-benzimidazole-2,5-diamine;carbononitridic bromide;ethane;4-nitrobenzene-1,2-diamine;bis(6-nitro-1H-benzimidazol-2-amine).

Molecular Properties

• Compound Name: 3H-benzimidazole-2,5-diamine;carbononitridic bromide;ethane;4-nitrobenzene-1,2-diamine;bis(6-nitro-1H-benzimidazol-2-amine)
• PubChem CID: 159031459
• Molecular Formula: C32H39BrN16O6
• Molecular Weight: 823.67 g/mol
• Exact Mass: 822.24
• IUPAC Name: 3H-benzimidazole-2,5-diamine;carbononitridic bromide;ethane;4-nitrobenzene-1,2-diamine;bis(6-nitro-1H-benzimidazol-2-amine)
• SMILES: CC.CC.N#CBr.Nc1ccc([N+](=O)[O-])cc1N.Nc1ccc2nc(N)[nH]c2c1.Nc1nc2ccc([N+](=O)[O-])cc2[nH]1.Nc1nc2ccc([N+](=O)[O-])cc2[nH]1
• InChI: InChI=1S/2C7H6N4O2.C7H8N4.C6H7N3O2.2C2H6.CBrN/c2*8-7-9-5-2-1-4(11(12)13)3-6(5)10-7;8-4-1-2-5-6(3-4)11-7(9)10-5;7-5-2-1-4(9(10)11)3-6(5)8;2*1-2;2-1-3/h2*1-3H,(H3,8,9,10);1-3H,8H2,(H3,9,10,11);1-3H,7-8H2;2*1-2H3
• InChIKey: JUYBJWXQVCBFNJ-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 395.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	823.67
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazole-2,5-diamine;carbononitridic bromide;ethane;4-nitrobenzene-1,2-diamine;bis(6-nitro-1H-benzimidazol-2-amine)?

The IUPAC name of 3H-benzimidazole-2,5-diamine;carbononitridic bromide;ethane;4-nitrobenzene-1,2-diamine;bis(6-nitro-1H-benzimidazol-2-amine) (CID 159031459) is 3H-benzimidazole-2,5-diamine;carbononitridic bromide;ethane;4-nitrobenzene-1,2-diamine;bis(6-nitro-1H-benzimidazol-2-amine).

What is the SMILES notation for 3H-benzimidazole-2,5-diamine;carbononitridic bromide;ethane;4-nitrobenzene-1,2-diamine;bis(6-nitro-1H-benzimidazol-2-amine)?

The canonical SMILES for 3H-benzimidazole-2,5-diamine;carbononitridic bromide;ethane;4-nitrobenzene-1,2-diamine;bis(6-nitro-1H-benzimidazol-2-amine) is CC.CC.N#CBr.Nc1ccc([N+](=O)[O-])cc1N.Nc1ccc2nc(N)[nH]c2c1.Nc1nc2ccc([N+](=O)[O-])cc2[nH]1.Nc1nc2ccc([N+](=O)[O-])cc2[nH]1.

What is the InChIKey of 3H-benzimidazole-2,5-diamine;carbononitridic bromide;ethane;4-nitrobenzene-1,2-diamine;bis(6-nitro-1H-benzimidazol-2-amine)?

The InChIKey is JUYBJWXQVCBFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6N4O2.C7H8N4.C6H7N3O2.2C2H6.CBrN/c2*8-7-9-5-2-1-4(11(12)13)3-6(5)10-7;8-4-1-2-5-6(3-4)11-7(9)10-5;7-5-2-1-4(9(10)11)3-6(5)8;2*1-2;2-1-3/h2*1-3H,(H3,8,9,10);1-3H,8H2,(H3,9,10,11);1-3H,7-8H2;2*1-2H3;.

What are the key properties of 3H-benzimidazole-2,5-diamine;carbononitridic bromide;ethane;4-nitrobenzene-1,2-diamine;bis(6-nitro-1H-benzimidazol-2-amine)?

3H-benzimidazole-2,5-diamine;carbononitridic bromide;ethane;4-nitrobenzene-1,2-diamine;bis(6-nitro-1H-benzimidazol-2-amine) has a molecular weight of 823.67 g/mol, XLogP of 6.51, 3 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3H-benzimidazole-2,5-diamine;carbononitridic bromide;ethane;4-nitrobenzene-1,2-diamine;bis(6-nitro-1H-benzimidazol-2-amine) is sourced from PubChem (CID 159031459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).