2-propan-2-yl-1-propyl-3-tridecylimidazol-1-ium

C22H43N2+ — CID 87811155

IUPAC2-propan-2-yl-1-propyl-3-tridecylimidazol-1-ium
SMILESCCCCCCCCCCCCCn1cc[n+](CCC)c1C(C)C
InChIInChI=1S/C22H43N2/c1-5-7-8-9-10-11-12-13-14-15-16-18-24-20-19-23(17-6-2)22(24)21(3)4/h19-21H,5-18H2,1-4H3/q+1
InChIKeyZPOZMHXNGKOAOP-UHFFFAOYSA-N
MW335.60 g/mol
LogP6.62
Rot. Bonds15

About 2-propan-2-yl-1-propyl-3-tridecylimidazol-1-ium

2-propan-2-yl-1-propyl-3-tridecylimidazol-1-ium (PubChem CID 87811155) has the molecular formula C22H43N2+ and a molecular weight of 335.60 g/mol. Its IUPAC name is 2-propan-2-yl-1-propyl-3-tridecylimidazol-1-ium.

Molecular Properties

Compound Name2-propan-2-yl-1-propyl-3-tridecylimidazol-1-ium
PubChem CID87811155
Molecular FormulaC22H43N2+
Molecular Weight335.60 g/mol
Exact Mass335.34
IUPAC Name2-propan-2-yl-1-propyl-3-tridecylimidazol-1-ium
SMILESCCCCCCCCCCCCCn1cc[n+](CCC)c1C(C)C
InChIInChI=1S/C22H43N2/c1-5-7-8-9-10-11-12-13-14-15-16-18-24-20-19-23(17-6-2)22(24)21(3)4/h19-21H,5-18H2,1-4H3/q+1
InChIKeyZPOZMHXNGKOAOP-UHFFFAOYSA-N
XLogP6.62
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.60
LogP ≤ 56.62
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-hexyl-2-propan-2-ylimidazol-1-ium
CID 87811109
1-hexadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium
CID 87810159
1-hexadecyl-2-propan-2-yl-3-tridecylimidazol-3-ium
CID 87811500
1-decyl-3-dodecyl-2-propan-2-ylimidazol-3-ium
CID 87810911
1-hexyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium
CID 87811266
1-nonadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium
CID 87810733
1-dodecyl-3-pentyl-2-propan-2-ylimidazol-3-ium
CID 87811134
1-heptyl-2-propan-2-yl-3-tridecylimidazol-1-ium
CID 87896347
1-octadecyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-ium
CID 87809662
1-ethyl-3-octadecyl-2-propan-2-ylimidazol-3-ium
CID 87895916
1-decyl-2-ethyl-3-propylimidazol-3-ium
CID 87811634
2-ethyl-1-nonyl-3-propylimidazol-3-ium
CID 87809758

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1-propyl-3-tridecylimidazol-1-ium?
The IUPAC name of 2-propan-2-yl-1-propyl-3-tridecylimidazol-1-ium (CID 87811155) is 2-propan-2-yl-1-propyl-3-tridecylimidazol-1-ium.
What is the SMILES notation for 2-propan-2-yl-1-propyl-3-tridecylimidazol-1-ium?
The canonical SMILES for 2-propan-2-yl-1-propyl-3-tridecylimidazol-1-ium is CCCCCCCCCCCCCn1cc[n+](CCC)c1C(C)C.
What is the InChIKey of 2-propan-2-yl-1-propyl-3-tridecylimidazol-1-ium?
The InChIKey is ZPOZMHXNGKOAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N2/c1-5-7-8-9-10-11-12-13-14-15-16-18-24-20-19-23(17-6-2)22(24)21(3)4/h19-21H,5-18H2,1-4H3/q+1.
What are the key properties of 2-propan-2-yl-1-propyl-3-tridecylimidazol-1-ium?
2-propan-2-yl-1-propyl-3-tridecylimidazol-1-ium has a molecular weight of 335.60 g/mol, XLogP of 6.62, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1-propyl-3-tridecylimidazol-1-ium is sourced from PubChem (CID 87811155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).