2-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]isoindole-1,3-dione bromide

C34H41BrN4O2 — CID 11410978

About 2-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]isoindole-1,3-dione bromide

2-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]isoindole-1,3-dione bromide (PubChem CID 11410978) has the molecular formula C34H41BrN4O2 and a molecular weight of 617.63 g/mol. Its IUPAC name is 2-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]isoindole-1,3-dione bromide.

Molecular Properties

• Compound Name: 2-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]isoindole-1,3-dione bromide
• PubChem CID: 11410978
• Molecular Formula: C34H41BrN4O2
• Molecular Weight: 617.63 g/mol
• Exact Mass: 616.24
• IUPAC Name: 2-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]isoindole-1,3-dione bromide
• SMILES: Nc1n(CCCCCCCCCCCCN2C(=O)c3ccccc3C2=O)c2ccccc2[n+]1Cc1ccccc1.[Br-]
• InChI: InChI=1S/C34H40N4O2.BrH/c35-34-36(30-22-14-15-23-31(30)38(34)26-27-18-10-9-11-19-27)24-16-7-5-3-1-2-4-6-8-17-25-37-32(39)28-20-12-13-21-29(28)33(37)40;/h9-15,18-23,35H,1-8,16-17,24-26H2;1H
• InChIKey: JQCDOIALOIBNNV-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 72.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.63
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]isoindole-1,3-dione bromide?

The IUPAC name of 2-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]isoindole-1,3-dione bromide (CID 11410978) is 2-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]isoindole-1,3-dione bromide.

What is the SMILES notation for 2-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]isoindole-1,3-dione bromide?

The canonical SMILES for 2-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]isoindole-1,3-dione bromide is Nc1n(CCCCCCCCCCCCN2C(=O)c3ccccc3C2=O)c2ccccc2[n+]1Cc1ccccc1.[Br-].

What is the InChIKey of 2-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]isoindole-1,3-dione bromide?

The InChIKey is JQCDOIALOIBNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N4O2.BrH/c35-34-36(30-22-14-15-23-31(30)38(34)26-27-18-10-9-11-19-27)24-16-7-5-3-1-2-4-6-8-17-25-37-32(39)28-20-12-13-21-29(28)33(37)40;/h9-15,18-23,35H,1-8,16-17,24-26H2;1H.

What are the key properties of 2-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]isoindole-1,3-dione bromide?

2-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]isoindole-1,3-dione bromide has a molecular weight of 617.63 g/mol, XLogP of 3.76, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[12-(2-amino-3-benzylbenzimidazol-3-ium-1-yl)dodecyl]isoindole-1,3-dione bromide is sourced from PubChem (CID 11410978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).