1-dodecyl-3-pentyl-2-propan-2-ylimidazol-3-ium

C23H45N2+ — CID 87811134

IUPAC1-dodecyl-3-pentyl-2-propan-2-ylimidazol-3-ium
SMILESCCCCCCCCCCCCn1cc[n+](CCCCC)c1C(C)C
InChIInChI=1S/C23H45N2/c1-5-7-9-10-11-12-13-14-15-17-19-25-21-20-24(18-16-8-6-2)23(25)22(3)4/h20-22H,5-19H2,1-4H3/q+1
InChIKeyRBAVNKHQHKPORZ-UHFFFAOYSA-N
MW349.63 g/mol
LogP7.01
Rot. Bonds16

About 1-dodecyl-3-pentyl-2-propan-2-ylimidazol-3-ium

1-dodecyl-3-pentyl-2-propan-2-ylimidazol-3-ium (PubChem CID 87811134) has the molecular formula C23H45N2+ and a molecular weight of 349.63 g/mol. Its IUPAC name is 1-dodecyl-3-pentyl-2-propan-2-ylimidazol-3-ium.

Molecular Properties

Compound Name1-dodecyl-3-pentyl-2-propan-2-ylimidazol-3-ium
PubChem CID87811134
Molecular FormulaC23H45N2+
Molecular Weight349.63 g/mol
Exact Mass349.36
IUPAC Name1-dodecyl-3-pentyl-2-propan-2-ylimidazol-3-ium
SMILESCCCCCCCCCCCCn1cc[n+](CCCCC)c1C(C)C
InChIInChI=1S/C23H45N2/c1-5-7-9-10-11-12-13-14-15-17-19-25-21-20-24(18-16-8-6-2)23(25)22(3)4/h20-22H,5-19H2,1-4H3/q+1
InChIKeyRBAVNKHQHKPORZ-UHFFFAOYSA-N
XLogP7.01
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.63
LogP ≤ 57.01
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-heptyl-2-propan-2-yl-3-tridecylimidazol-1-ium
CID 87896347
2-propan-2-yl-1-propyl-3-tridecylimidazol-1-ium
CID 87811155
1-ethyl-3-octadecyl-2-propan-2-ylimidazol-3-ium
CID 87895916
1-octadecyl-3-(3-phenylpropyl)-2-propan-2-ylimidazol-3-ium
CID 87809662
1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium
CID 91510858
1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium
CID 90751496

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-pentyl-2-propan-2-ylimidazol-3-ium?
The IUPAC name of 1-dodecyl-3-pentyl-2-propan-2-ylimidazol-3-ium (CID 87811134) is 1-dodecyl-3-pentyl-2-propan-2-ylimidazol-3-ium.
What is the SMILES notation for 1-dodecyl-3-pentyl-2-propan-2-ylimidazol-3-ium?
The canonical SMILES for 1-dodecyl-3-pentyl-2-propan-2-ylimidazol-3-ium is CCCCCCCCCCCCn1cc[n+](CCCCC)c1C(C)C.
What is the InChIKey of 1-dodecyl-3-pentyl-2-propan-2-ylimidazol-3-ium?
The InChIKey is RBAVNKHQHKPORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N2/c1-5-7-9-10-11-12-13-14-15-17-19-25-21-20-24(18-16-8-6-2)23(25)22(3)4/h20-22H,5-19H2,1-4H3/q+1.
What are the key properties of 1-dodecyl-3-pentyl-2-propan-2-ylimidazol-3-ium?
1-dodecyl-3-pentyl-2-propan-2-ylimidazol-3-ium has a molecular weight of 349.63 g/mol, XLogP of 7.01, 16 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-propan-2-ylimidazol-3-ium is sourced from PubChem (CID 87811134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).