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

C18H35N2+ — CID 87805522

IUPAC2-heptyl-1-pentyl-3-propan-2-ylimidazol-1-ium
SMILESCCCCCCCc1n(C(C)C)cc[n+]1CCCCC
InChIInChI=1S/C18H35N2/c1-5-7-9-10-11-13-18-19(14-12-8-6-2)15-16-20(18)17(3)4/h15-17H,5-14H2,1-4H3/q+1
InChIKeyVOEJHLJNALFCQH-UHFFFAOYSA-N
MW279.49 g/mol
LogP5.06
Rot. Bonds11

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

2-heptyl-1-pentyl-3-propan-2-ylimidazol-1-ium (PubChem CID 87805522) has the molecular formula C18H35N2+ and a molecular weight of 279.49 g/mol. Its IUPAC name is 2-heptyl-1-pentyl-3-propan-2-ylimidazol-1-ium.

Molecular Properties

Compound Name2-heptyl-1-pentyl-3-propan-2-ylimidazol-1-ium
PubChem CID87805522
Molecular FormulaC18H35N2+
Molecular Weight279.49 g/mol
Exact Mass279.28
IUPAC Name2-heptyl-1-pentyl-3-propan-2-ylimidazol-1-ium
SMILESCCCCCCCc1n(C(C)C)cc[n+]1CCCCC
InChIInChI=1S/C18H35N2/c1-5-7-9-10-11-13-18-19(14-12-8-6-2)15-16-20(18)17(3)4/h15-17H,5-14H2,1-4H3/q+1
InChIKeyVOEJHLJNALFCQH-UHFFFAOYSA-N
XLogP5.06
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.49
LogP ≤ 55.06
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-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
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-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
2-hexadecyl-1-propan-2-yl-3-tridecylimidazol-3-ium
CID 87896651
2-hexyl-1-nonyl-3-propan-2-ylimidazol-1-ium
CID 87810990
1-decyl-3-propan-2-yl-2-tridecylimidazol-1-ium
CID 87809537
2-heptyl-1-hexadecyl-3-propan-2-ylimidazol-1-ium
CID 87895879

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-1-pentyl-3-propan-2-ylimidazol-1-ium?
The IUPAC name of 2-heptyl-1-pentyl-3-propan-2-ylimidazol-1-ium (CID 87805522) is 2-heptyl-1-pentyl-3-propan-2-ylimidazol-1-ium.
What is the SMILES notation for 2-heptyl-1-pentyl-3-propan-2-ylimidazol-1-ium?
The canonical SMILES for 2-heptyl-1-pentyl-3-propan-2-ylimidazol-1-ium is CCCCCCCc1n(C(C)C)cc[n+]1CCCCC.
What is the InChIKey of 2-heptyl-1-pentyl-3-propan-2-ylimidazol-1-ium?
The InChIKey is VOEJHLJNALFCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N2/c1-5-7-9-10-11-13-18-19(14-12-8-6-2)15-16-20(18)17(3)4/h15-17H,5-14H2,1-4H3/q+1.
What are the key properties of 2-heptyl-1-pentyl-3-propan-2-ylimidazol-1-ium?
2-heptyl-1-pentyl-3-propan-2-ylimidazol-1-ium has a molecular weight of 279.49 g/mol, XLogP of 5.06, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-1-pentyl-3-propan-2-ylimidazol-1-ium is sourced from PubChem (CID 87805522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).