1-nonyl-3-pentan-2-yl-2-propan-2-ylimidazol-1-ium

C20H39N2+ — CID 87816785

IUPAC1-nonyl-3-pentan-2-yl-2-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCC[n+]1ccn(C(C)CCC)c1C(C)C
InChIInChI=1S/C20H39N2/c1-6-8-9-10-11-12-13-15-21-16-17-22(19(5)14-7-2)20(21)18(3)4/h16-19H,6-15H2,1-5H3/q+1
InChIKeyZWXZMZZODSUTAB-UHFFFAOYSA-N
MW307.55 g/mol
LogP6.01
Rot. Bonds12

About 1-nonyl-3-pentan-2-yl-2-propan-2-ylimidazol-1-ium

1-nonyl-3-pentan-2-yl-2-propan-2-ylimidazol-1-ium (PubChem CID 87816785) has the molecular formula C20H39N2+ and a molecular weight of 307.55 g/mol. Its IUPAC name is 1-nonyl-3-pentan-2-yl-2-propan-2-ylimidazol-1-ium.

Molecular Properties

Compound Name1-nonyl-3-pentan-2-yl-2-propan-2-ylimidazol-1-ium
PubChem CID87816785
Molecular FormulaC20H39N2+
Molecular Weight307.55 g/mol
Exact Mass307.31
IUPAC Name1-nonyl-3-pentan-2-yl-2-propan-2-ylimidazol-1-ium
SMILESCCCCCCCCC[n+]1ccn(C(C)CCC)c1C(C)C
InChIInChI=1S/C20H39N2/c1-6-8-9-10-11-12-13-15-21-16-17-22(19(5)14-7-2)20(21)18(3)4/h16-19H,6-15H2,1-5H3/q+1
InChIKeyZWXZMZZODSUTAB-UHFFFAOYSA-N
XLogP6.01
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.55
LogP ≤ 56.01
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-heptan-2-yl-2-propan-2-yl-3-tetradecylimidazol-3-ium
CID 90910024
1-heptadecyl-3-octadecan-2-yl-2-propan-2-ylimidazol-1-ium
CID 91341180
1-dodecyl-2,3-di(propan-2-yl)imidazol-1-ium
CID 87809967
1-ethyl-3-octadecyl-2-propan-2-ylimidazol-3-ium
CID 87895916
2-methyl-1-octadecyl-3-propan-2-ylimidazol-1-ium
CID 87897126
1-hexyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium
CID 87811266
1-heptyl-2-propan-2-yl-3-tridecylimidazol-1-ium
CID 87896347
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-hexadecyl-3-hexyl-2-propan-2-ylimidazol-1-ium
CID 87811109
1-nonadecyl-3-pentadecyl-2-propan-2-ylimidazol-3-ium
CID 87810733

Frequently Asked Questions

What is the IUPAC name of 1-nonyl-3-pentan-2-yl-2-propan-2-ylimidazol-1-ium?
The IUPAC name of 1-nonyl-3-pentan-2-yl-2-propan-2-ylimidazol-1-ium (CID 87816785) is 1-nonyl-3-pentan-2-yl-2-propan-2-ylimidazol-1-ium.
What is the SMILES notation for 1-nonyl-3-pentan-2-yl-2-propan-2-ylimidazol-1-ium?
The canonical SMILES for 1-nonyl-3-pentan-2-yl-2-propan-2-ylimidazol-1-ium is CCCCCCCCC[n+]1ccn(C(C)CCC)c1C(C)C.
What is the InChIKey of 1-nonyl-3-pentan-2-yl-2-propan-2-ylimidazol-1-ium?
The InChIKey is ZWXZMZZODSUTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N2/c1-6-8-9-10-11-12-13-15-21-16-17-22(19(5)14-7-2)20(21)18(3)4/h16-19H,6-15H2,1-5H3/q+1.
What are the key properties of 1-nonyl-3-pentan-2-yl-2-propan-2-ylimidazol-1-ium?
1-nonyl-3-pentan-2-yl-2-propan-2-ylimidazol-1-ium has a molecular weight of 307.55 g/mol, XLogP of 6.01, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonyl-3-pentan-2-yl-2-propan-2-ylimidazol-1-ium is sourced from PubChem (CID 87816785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).