1-dodecyl-3-pentyl-2-propylimidazol-3-ium

C23H45N2+ — CID 87811024

IUPAC1-dodecyl-3-pentyl-2-propylimidazol-3-ium
SMILESCCCCCCCCCCCCn1cc[n+](CCCCC)c1CCC
InChIInChI=1S/C23H45N2/c1-4-7-9-10-11-12-13-14-15-17-20-25-22-21-24(19-16-8-5-2)23(25)18-6-3/h21-22H,4-20H2,1-3H3/q+1
InChIKeyFWVFUXGBBLXCIO-UHFFFAOYSA-N
MW349.63 g/mol
LogP6.84
Rot. Bonds17

About 1-dodecyl-3-pentyl-2-propylimidazol-3-ium

1-dodecyl-3-pentyl-2-propylimidazol-3-ium (PubChem CID 87811024) has the molecular formula C23H45N2+ and a molecular weight of 349.63 g/mol. Its IUPAC name is 1-dodecyl-3-pentyl-2-propylimidazol-3-ium.

Molecular Properties

Compound Name1-dodecyl-3-pentyl-2-propylimidazol-3-ium
PubChem CID87811024
Molecular FormulaC23H45N2+
Molecular Weight349.63 g/mol
Exact Mass349.36
IUPAC Name1-dodecyl-3-pentyl-2-propylimidazol-3-ium
SMILESCCCCCCCCCCCCn1cc[n+](CCCCC)c1CCC
InChIInChI=1S/C23H45N2/c1-4-7-9-10-11-12-13-14-15-17-20-25-22-21-24(19-16-8-5-2)23(25)18-6-3/h21-22H,4-20H2,1-3H3/q+1
InChIKeyFWVFUXGBBLXCIO-UHFFFAOYSA-N
XLogP6.84
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.63
LogP ≤ 56.84
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-dodecyl-3-octadecyl-2-propylimidazol-3-ium
CID 87808872
1-hexadecyl-3-hexyl-2-propylimidazol-1-ium
CID 87807728
1-octyl-2-propyl-3-tetradecylimidazol-3-ium
CID 87896102
1-hexyl-3-pentadecyl-2-propylimidazol-3-ium
CID 87895898
1,3-dioctadecyl-2-propylimidazol-1-ium
CID 87807378
1-nonadecyl-3-octyl-2-propylimidazol-1-ium
CID 87812126
1-nonyl-2-propyl-3-undecylimidazol-1-ium
CID 87896962
2-propyl-1,3-di(tetradecyl)imidazol-1-ium
CID 87897502
1-nonyl-3-octyl-2-undecylimidazol-1-ium
CID 87815801
1-decyl-2-nonadecyl-3-undecylimidazol-3-ium
CID 87896383
1,3-dihexyl-2-octylimidazol-1-ium
CID 87811646
1-heptyl-2-nonadecyl-3-tridecylimidazol-1-ium
CID 87807711

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-pentyl-2-propylimidazol-3-ium?
The IUPAC name of 1-dodecyl-3-pentyl-2-propylimidazol-3-ium (CID 87811024) is 1-dodecyl-3-pentyl-2-propylimidazol-3-ium.
What is the SMILES notation for 1-dodecyl-3-pentyl-2-propylimidazol-3-ium?
The canonical SMILES for 1-dodecyl-3-pentyl-2-propylimidazol-3-ium is CCCCCCCCCCCCn1cc[n+](CCCCC)c1CCC.
What is the InChIKey of 1-dodecyl-3-pentyl-2-propylimidazol-3-ium?
The InChIKey is FWVFUXGBBLXCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N2/c1-4-7-9-10-11-12-13-14-15-17-20-25-22-21-24(19-16-8-5-2)23(25)18-6-3/h21-22H,4-20H2,1-3H3/q+1.
What are the key properties of 1-dodecyl-3-pentyl-2-propylimidazol-3-ium?
1-dodecyl-3-pentyl-2-propylimidazol-3-ium has a molecular weight of 349.63 g/mol, XLogP of 6.84, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-pentyl-2-propylimidazol-3-ium is sourced from PubChem (CID 87811024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).