1,3-di(propan-2-yl)-2-tridecylimidazol-1-ium

C22H43N2+ — CID 87816138

IUPAC1,3-di(propan-2-yl)-2-tridecylimidazol-1-ium
SMILESCCCCCCCCCCCCCc1n(C(C)C)cc[n+]1C(C)C
InChIInChI=1S/C22H43N2/c1-6-7-8-9-10-11-12-13-14-15-16-17-22-23(20(2)3)18-19-24(22)21(4)5/h18-21H,6-17H2,1-5H3/q+1
InChIKeyDNEYOIXXGKULMX-UHFFFAOYSA-N
MW335.60 g/mol
LogP6.79
Rot. Bonds14

About 1,3-di(propan-2-yl)-2-tridecylimidazol-1-ium

1,3-di(propan-2-yl)-2-tridecylimidazol-1-ium (PubChem CID 87816138) has the molecular formula C22H43N2+ and a molecular weight of 335.60 g/mol. Its IUPAC name is 1,3-di(propan-2-yl)-2-tridecylimidazol-1-ium.

Molecular Properties

Compound Name1,3-di(propan-2-yl)-2-tridecylimidazol-1-ium
PubChem CID87816138
Molecular FormulaC22H43N2+
Molecular Weight335.60 g/mol
Exact Mass335.34
IUPAC Name1,3-di(propan-2-yl)-2-tridecylimidazol-1-ium
SMILESCCCCCCCCCCCCCc1n(C(C)C)cc[n+]1C(C)C
InChIInChI=1S/C22H43N2/c1-6-7-8-9-10-11-12-13-14-15-16-17-22-23(20(2)3)18-19-24(22)21(4)5/h18-21H,6-17H2,1-5H3/q+1
InChIKeyDNEYOIXXGKULMX-UHFFFAOYSA-N
XLogP6.79
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.60
LogP ≤ 56.79
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-methyl-3-propan-2-yl-2-tetradecylimidazol-1-ium
CID 87816281
1-hexadecyl-3-propan-2-yl-2-undecylimidazol-1-ium
CID 87811824
2-heptadecyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
CID 87816661
1-heptyl-2-hexyl-3-propan-2-ylimidazol-1-ium
CID 87807558
2-octyl-1-propan-2-yl-3-propylimidazol-3-ium
CID 87809194
1-pentyl-3-propan-2-yl-2-tridecylimidazol-1-ium
CID 87807690
2-decyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
CID 87895448
2-octadecyl-1-propan-2-yl-3-propylimidazol-3-ium
CID 87816699
2-heptyl-1-pentyl-3-propan-2-ylimidazol-1-ium
CID 87805522
2-octyl-1-pentyl-3-propan-2-ylimidazol-1-ium
CID 87897108
1-nonyl-2-octadecyl-3-propan-2-ylimidazol-1-ium
CID 87896542
1-propan-2-yl-2-tridecyl-3-undecylimidazol-3-ium
CID 87811435

Frequently Asked Questions

What is the IUPAC name of 1,3-di(propan-2-yl)-2-tridecylimidazol-1-ium?
The IUPAC name of 1,3-di(propan-2-yl)-2-tridecylimidazol-1-ium (CID 87816138) is 1,3-di(propan-2-yl)-2-tridecylimidazol-1-ium.
What is the SMILES notation for 1,3-di(propan-2-yl)-2-tridecylimidazol-1-ium?
The canonical SMILES for 1,3-di(propan-2-yl)-2-tridecylimidazol-1-ium is CCCCCCCCCCCCCc1n(C(C)C)cc[n+]1C(C)C.
What is the InChIKey of 1,3-di(propan-2-yl)-2-tridecylimidazol-1-ium?
The InChIKey is DNEYOIXXGKULMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N2/c1-6-7-8-9-10-11-12-13-14-15-16-17-22-23(20(2)3)18-19-24(22)21(4)5/h18-21H,6-17H2,1-5H3/q+1.
What are the key properties of 1,3-di(propan-2-yl)-2-tridecylimidazol-1-ium?
1,3-di(propan-2-yl)-2-tridecylimidazol-1-ium has a molecular weight of 335.60 g/mol, XLogP of 6.79, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(propan-2-yl)-2-tridecylimidazol-1-ium is sourced from PubChem (CID 87816138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).