Bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate

C₆₂H₆₂N₁₆O₆ — CID 139144716

About Bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate

Bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate (PubChem CID 139144716) has the molecular formula C₆₂H₆₂N₁₆O₆ and a molecular weight of 1127.28 g/mol. Its IUPAC name is bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate.

Molecular Properties

• Compound Name: Bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate
• PubChem CID: 139144716
• Molecular Formula: C₆₂H₆₂N₁₆O₆
• Molecular Weight: 1127.28 g/mol
• Exact Mass: 1126.50
• IUPAC Name: bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate
• SMILES: CN(C)C=O.CN(C)C=O.O=C([O-])c1ccc(C(=O)[O-])cc1.c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3[nH]c4ccccc4[nH+]3)nc2c1.c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3[nH]c4ccccc4[nH+]3)nc2c1
• InChI: InChI=1S/2C24H21N7.C8H6O4.2C3H7NO/c2*1-2-8-17-16(7-1)25-22(26-17)13-31(14-23-27-18-9-3-4-10-19(18)28-23)15-24-29-20-11-5-6-12-21(20)30-24;9-7(10)5-1-2-6(4-3-5)8(11)12;2*1-4(2)3-5/h2*1-12H,13-15H2,(H,25,26)(H,27,28)(H,29,30);1-4H,(H,9,10)(H,11,12);2*3H,1-2H3
• InChIKey: QWISOLHQHAWPMH-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 301.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1127.28
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate?

The IUPAC name of Bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate (CID 139144716) is bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate.

What is the SMILES notation for Bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate?

The canonical SMILES for Bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate is CN(C)C=O.CN(C)C=O.O=C([O-])c1ccc(C(=O)[O-])cc1.c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3[nH]c4ccccc4[nH+]3)nc2c1.c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3[nH]c4ccccc4[nH+]3)nc2c1.

What is the InChIKey of Bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate?

The InChIKey is QWISOLHQHAWPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H21N7.C8H6O4.2C3H7NO/c2*1-2-8-17-16(7-1)25-22(26-17)13-31(14-23-27-18-9-3-4-10-19(18)28-23)15-24-29-20-11-5-6-12-21(20)30-24;9-7(10)5-1-2-6(4-3-5)8(11)12;2*1-4(2)3-5/h2*1-12H,13-15H2,(H,25,26)(H,27,28)(H,29,30);1-4H,(H,9,10)(H,11,12);2*3H,1-2H3.

What are the key properties of Bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate?

Bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate has a molecular weight of 1127.28 g/mol, XLogP of 5.70, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(1-(1H-benzimidazol-3-ium-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);bis(N,N-dimethylformamide);terephthalate is sourced from PubChem (CID 139144716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139144716 — identifiers, structure, computed properties (public domain)

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