1-pentyl-3-tridecylimidazol-1-ium

C21H41N2+ — CID 87806959

IUPAC1-pentyl-3-tridecylimidazol-1-ium
SMILESCCCCCCCCCCCCCn1cc[n+](CCCCC)c1
InChIInChI=1S/C21H41N2/c1-3-5-7-8-9-10-11-12-13-14-16-18-23-20-19-22(21-23)17-15-6-4-2/h19-21H,3-18H2,1-2H3/q+1
InChIKeyMRXXPXXMKGUUCQ-UHFFFAOYSA-N
MW321.57 g/mol
LogP6.28
Rot. Bonds16

About 1-pentyl-3-tridecylimidazol-1-ium

1-pentyl-3-tridecylimidazol-1-ium (PubChem CID 87806959) has the molecular formula C21H41N2+ and a molecular weight of 321.57 g/mol. Its IUPAC name is 1-pentyl-3-tridecylimidazol-1-ium.

Molecular Properties

Compound Name1-pentyl-3-tridecylimidazol-1-ium
PubChem CID87806959
Molecular FormulaC21H41N2+
Molecular Weight321.57 g/mol
Exact Mass321.33
IUPAC Name1-pentyl-3-tridecylimidazol-1-ium
SMILESCCCCCCCCCCCCCn1cc[n+](CCCCC)c1
InChIInChI=1S/C21H41N2/c1-3-5-7-8-9-10-11-12-13-14-16-18-23-20-19-22(21-23)17-15-6-4-2/h19-21H,3-18H2,1-2H3/q+1
InChIKeyMRXXPXXMKGUUCQ-UHFFFAOYSA-N
XLogP6.28
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 56.28
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_1', 'substructure': 'N/A'}

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Related Compounds

1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-hexadecyl-3-tetradecylimidazol-1-ium bromide
CID 166517209
1,3-dioctylimidazol-1-ium bromide
CID 141246153
1,3-dioctylimidazol-1-ium fluoride
CID 141499000
1,3-di(icosyl)imidazol-1-ium bromide
CID 162511816
1,3-dihexylimidazol-1-ium bromide
CID 13045373
bis(1,3-didodecylimidazol-1-ium) diiodide
CID 139144498

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-tridecylimidazol-1-ium?
The IUPAC name of 1-pentyl-3-tridecylimidazol-1-ium (CID 87806959) is 1-pentyl-3-tridecylimidazol-1-ium.
What is the SMILES notation for 1-pentyl-3-tridecylimidazol-1-ium?
The canonical SMILES for 1-pentyl-3-tridecylimidazol-1-ium is CCCCCCCCCCCCCn1cc[n+](CCCCC)c1.
What is the InChIKey of 1-pentyl-3-tridecylimidazol-1-ium?
The InChIKey is MRXXPXXMKGUUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N2/c1-3-5-7-8-9-10-11-12-13-14-16-18-23-20-19-22(21-23)17-15-6-4-2/h19-21H,3-18H2,1-2H3/q+1.
What are the key properties of 1-pentyl-3-tridecylimidazol-1-ium?
1-pentyl-3-tridecylimidazol-1-ium has a molecular weight of 321.57 g/mol, XLogP of 6.28, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-tridecylimidazol-1-ium is sourced from PubChem (CID 87806959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).