1-[[3-(imidazol-1-ylmethyl)-5-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-octylimidazol-1-ium dibromide

C34H52Br2N6 — CID 71812817

About 1-[[3-(imidazol-1-ylmethyl)-5-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-octylimidazol-1-ium dibromide

1-[[3-(imidazol-1-ylmethyl)-5-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-octylimidazol-1-ium dibromide (PubChem CID 71812817) has the molecular formula C34H52Br2N6 and a molecular weight of 704.64 g/mol. Its IUPAC name is 1-[[3-(imidazol-1-ylmethyl)-5-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-octylimidazol-1-ium dibromide.

Molecular Properties

• Compound Name: 1-[[3-(imidazol-1-ylmethyl)-5-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-octylimidazol-1-ium dibromide
• PubChem CID: 71812817
• Molecular Formula: C34H52Br2N6
• Molecular Weight: 704.64 g/mol
• Exact Mass: 702.26
• IUPAC Name: 1-[[3-(imidazol-1-ylmethyl)-5-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-octylimidazol-1-ium dibromide
• SMILES: CCCCCCCCn1cc[n+](Cc2cc(Cn3ccnc3)cc(C[n+]3ccn(CCCCCCCC)c3)c2)c1.[Br-].[Br-]
• InChI: InChI=1S/C34H52N6.2BrH/c1-3-5-7-9-11-13-16-36-19-21-39(30-36)27-33-23-32(26-38-18-15-35-29-38)24-34(25-33)28-40-22-20-37(31-40)17-14-12-10-8-6-4-2;;/h15,18-25,29-31H,3-14,16-17,26-28H2,1-2H3;2*1H/q+2;;/p-2
• InChIKey: SFOISYIIQIHJDM-UHFFFAOYSA-L
• XLogP: 0.94
• TPSA: 35.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.64
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(imidazol-1-ylmethyl)-5-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-octylimidazol-1-ium dibromide?

The IUPAC name of 1-[[3-(imidazol-1-ylmethyl)-5-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-octylimidazol-1-ium dibromide (CID 71812817) is 1-[[3-(imidazol-1-ylmethyl)-5-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-octylimidazol-1-ium dibromide.

What is the SMILES notation for 1-[[3-(imidazol-1-ylmethyl)-5-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-octylimidazol-1-ium dibromide?

The canonical SMILES for 1-[[3-(imidazol-1-ylmethyl)-5-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-octylimidazol-1-ium dibromide is CCCCCCCCn1cc[n+](Cc2cc(Cn3ccnc3)cc(C[n+]3ccn(CCCCCCCC)c3)c2)c1.[Br-].[Br-].

What is the InChIKey of 1-[[3-(imidazol-1-ylmethyl)-5-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-octylimidazol-1-ium dibromide?

The InChIKey is SFOISYIIQIHJDM-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H52N6.2BrH/c1-3-5-7-9-11-13-16-36-19-21-39(30-36)27-33-23-32(26-38-18-15-35-29-38)24-34(25-33)28-40-22-20-37(31-40)17-14-12-10-8-6-4-2;;/h15,18-25,29-31H,3-14,16-17,26-28H2,1-2H3;2*1H/q+2;;/p-2.

What are the key properties of 1-[[3-(imidazol-1-ylmethyl)-5-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-octylimidazol-1-ium dibromide?

1-[[3-(imidazol-1-ylmethyl)-5-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-octylimidazol-1-ium dibromide has a molecular weight of 704.64 g/mol, XLogP of 0.94, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(imidazol-1-ylmethyl)-5-[(3-octylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-octylimidazol-1-ium dibromide is sourced from PubChem (CID 71812817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).