bis((Z)-4-hydroxy-4-oxobut-2-enoate);bis(methyl N-(6-benzoyl-1H-benzimidazol-3-ium-2-yl)carbamate)

C40H34N6O14 — CID 139196579

About bis((Z)-4-hydroxy-4-oxobut-2-enoate);bis(methyl N-(6-benzoyl-1H-benzimidazol-3-ium-2-yl)carbamate)

bis((Z)-4-hydroxy-4-oxobut-2-enoate);bis(methyl N-(6-benzoyl-1H-benzimidazol-3-ium-2-yl)carbamate) (PubChem CID 139196579) has the molecular formula C40H34N6O14 and a molecular weight of 822.74 g/mol. Its IUPAC name is bis((Z)-4-hydroxy-4-oxobut-2-enoate);bis(methyl N-(6-benzoyl-1H-benzimidazol-3-ium-2-yl)carbamate).

Molecular Properties

• Compound Name: bis((Z)-4-hydroxy-4-oxobut-2-enoate);bis(methyl N-(6-benzoyl-1H-benzimidazol-3-ium-2-yl)carbamate)
• PubChem CID: 139196579
• Molecular Formula: C40H34N6O14
• Molecular Weight: 822.74 g/mol
• Exact Mass: 822.21
• IUPAC Name: bis((Z)-4-hydroxy-4-oxobut-2-enoate);bis(methyl N-(6-benzoyl-1H-benzimidazol-3-ium-2-yl)carbamate)
• SMILES: COC(=O)Nc1[nH]c2cc(C(=O)c3ccccc3)ccc2[nH+]1.COC(=O)Nc1[nH]c2cc(C(=O)c3ccccc3)ccc2[nH+]1.O=C([O-])/C=C\C(=O)O.O=C([O-])/C=C\C(=O)O
• InChI: InChI=1S/2C16H13N3O3.2C4H4O4/c2*1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10;2*5-3(6)1-2-4(7)8/h2*2-9H,1H3,(H2,17,18,19,21);2*1-2H,(H,5,6)(H,7,8)/b;;2*2-1-
• InChIKey: YDJUBZLDMUTWBT-FHQKDBNESA-N
• XLogP: 1.54
• TPSA: 325.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.74
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((Z)-4-hydroxy-4-oxobut-2-enoate);bis(methyl N-(6-benzoyl-1H-benzimidazol-3-ium-2-yl)carbamate)?

The IUPAC name of bis((Z)-4-hydroxy-4-oxobut-2-enoate);bis(methyl N-(6-benzoyl-1H-benzimidazol-3-ium-2-yl)carbamate) (CID 139196579) is bis((Z)-4-hydroxy-4-oxobut-2-enoate);bis(methyl N-(6-benzoyl-1H-benzimidazol-3-ium-2-yl)carbamate).

What is the SMILES notation for bis((Z)-4-hydroxy-4-oxobut-2-enoate);bis(methyl N-(6-benzoyl-1H-benzimidazol-3-ium-2-yl)carbamate)?

The canonical SMILES for bis((Z)-4-hydroxy-4-oxobut-2-enoate);bis(methyl N-(6-benzoyl-1H-benzimidazol-3-ium-2-yl)carbamate) is COC(=O)Nc1[nH]c2cc(C(=O)c3ccccc3)ccc2[nH+]1.COC(=O)Nc1[nH]c2cc(C(=O)c3ccccc3)ccc2[nH+]1.O=C([O-])/C=C\C(=O)O.O=C([O-])/C=C\C(=O)O.

What is the InChIKey of bis((Z)-4-hydroxy-4-oxobut-2-enoate);bis(methyl N-(6-benzoyl-1H-benzimidazol-3-ium-2-yl)carbamate)?

The InChIKey is YDJUBZLDMUTWBT-FHQKDBNESA-N. The full InChI is InChI=1S/2C16H13N3O3.2C4H4O4/c2*1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10;2*5-3(6)1-2-4(7)8/h2*2-9H,1H3,(H2,17,18,19,21);2*1-2H,(H,5,6)(H,7,8)/b;;2*2-1-.

What are the key properties of bis((Z)-4-hydroxy-4-oxobut-2-enoate);bis(methyl N-(6-benzoyl-1H-benzimidazol-3-ium-2-yl)carbamate)?

bis((Z)-4-hydroxy-4-oxobut-2-enoate);bis(methyl N-(6-benzoyl-1H-benzimidazol-3-ium-2-yl)carbamate) has a molecular weight of 822.74 g/mol, XLogP of 1.54, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis((Z)-4-hydroxy-4-oxobut-2-enoate);bis(methyl N-(6-benzoyl-1H-benzimidazol-3-ium-2-yl)carbamate) is sourced from PubChem (CID 139196579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).