2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium

C44H84N4+2 — CID 91668092

About 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium

2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium (PubChem CID 91668092) has the molecular formula C44H84N4+2 and a molecular weight of 669.18 g/mol. Its IUPAC name is 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium.

Molecular Properties

• Compound Name: 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium
• PubChem CID: 91668092
• Molecular Formula: C44H84N4+2
• Molecular Weight: 669.18 g/mol
• Exact Mass: 668.67
• IUPAC Name: 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium
• SMILES: CCCCCCCC/C=C/CCCCCCCC1=[N+](C)CCN1CCN1CC[N+](C)=C1CCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C44H84N4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-45(3)37-39-47(43)41-42-48-40-38-46(4)44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-42H2,1-4H3/q+2/b21-19+,22-20+
• InChIKey: WJRXWPUNKJHOFE-FLFKKZLDSA-N
• XLogP: 11.77
• TPSA: 12.50 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 33
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.18
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium?

The IUPAC name of 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium (CID 91668092) is 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium.

What is the SMILES notation for 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium?

The canonical SMILES for 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium is CCCCCCCC/C=C/CCCCCCCC1=[N+](C)CCN1CCN1CC[N+](C)=C1CCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium?

The InChIKey is WJRXWPUNKJHOFE-FLFKKZLDSA-N. The full InChI is InChI=1S/C44H84N4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-45(3)37-39-47(43)41-42-48-40-38-46(4)44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22H,5-18,23-42H2,1-4H3/q+2/b21-19+,22-20+.

What are the key properties of 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium?

2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium has a molecular weight of 669.18 g/mol, XLogP of 11.77, 33 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-heptadec-8-enyl]-1-[2-[2-[(E)-heptadec-8-enyl]-3-methyl-4,5-dihydroimidazol-3-ium-1-yl]ethyl]-3-methyl-4,5-dihydroimidazol-3-ium is sourced from PubChem (CID 91668092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).