1,1,2,4,5-pentapentylimidazol-1-ium

C28H55N2+ — CID 175286697

IUPAC1,1,2,4,5-pentapentylimidazol-1-ium
SMILESCCCCCC1=NC(CCCCC)=C(CCCCC)[N+]1(CCCCC)CCCCC
InChIInChI=1S/C28H55N2/c1-6-11-16-21-26-27(22-17-12-7-2)30(24-19-14-9-4,25-20-15-10-5)28(29-26)23-18-13-8-3/h6-25H2,1-5H3/q+1
InChIKeyNCUYSBJOFWCBBY-UHFFFAOYSA-N
MW419.76 g/mol
LogP9.55
Rot. Bonds20

About 1,1,2,4,5-pentapentylimidazol-1-ium

1,1,2,4,5-pentapentylimidazol-1-ium (PubChem CID 175286697) has the molecular formula C28H55N2+ and a molecular weight of 419.76 g/mol. Its IUPAC name is 1,1,2,4,5-pentapentylimidazol-1-ium.

Molecular Properties

Compound Name1,1,2,4,5-pentapentylimidazol-1-ium
PubChem CID175286697
Molecular FormulaC28H55N2+
Molecular Weight419.76 g/mol
Exact Mass419.44
IUPAC Name1,1,2,4,5-pentapentylimidazol-1-ium
SMILESCCCCCC1=NC(CCCCC)=C(CCCCC)[N+]1(CCCCC)CCCCC
InChIInChI=1S/C28H55N2/c1-6-11-16-21-26-27(22-17-12-7-2)30(24-19-14-9-4,25-20-15-10-5)28(29-26)23-18-13-8-3/h6-25H2,1-5H3/q+1
InChIKeyNCUYSBJOFWCBBY-UHFFFAOYSA-N
XLogP9.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.76
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,4,5-pentapentylimidazol-1-ium?
The IUPAC name of 1,1,2,4,5-pentapentylimidazol-1-ium (CID 175286697) is 1,1,2,4,5-pentapentylimidazol-1-ium.
What is the SMILES notation for 1,1,2,4,5-pentapentylimidazol-1-ium?
The canonical SMILES for 1,1,2,4,5-pentapentylimidazol-1-ium is CCCCCC1=NC(CCCCC)=C(CCCCC)[N+]1(CCCCC)CCCCC.
What is the InChIKey of 1,1,2,4,5-pentapentylimidazol-1-ium?
The InChIKey is NCUYSBJOFWCBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55N2/c1-6-11-16-21-26-27(22-17-12-7-2)30(24-19-14-9-4,25-20-15-10-5)28(29-26)23-18-13-8-3/h6-25H2,1-5H3/q+1.
What are the key properties of 1,1,2,4,5-pentapentylimidazol-1-ium?
1,1,2,4,5-pentapentylimidazol-1-ium has a molecular weight of 419.76 g/mol, XLogP of 9.55, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,4,5-pentapentylimidazol-1-ium is sourced from PubChem (CID 175286697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).