1-heptyl-3-nonyl-2-tetradecylimidazol-1-ium

C33H65N2+ — CID 87896150

IUPAC1-heptyl-3-nonyl-2-tetradecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCc1n(CCCCCCCCC)cc[n+]1CCCCCCC
InChIInChI=1S/C33H65N2/c1-4-7-10-13-15-16-17-18-19-20-22-25-28-33-34(29-26-23-12-9-6-3)31-32-35(33)30-27-24-21-14-11-8-5-2/h31-32H,4-30H2,1-3H3/q+1
InChIKeyNBSKWYMRBNWNGZ-UHFFFAOYSA-N
MW489.90 g/mol
LogP10.74
Rot. Bonds27

About 1-heptyl-3-nonyl-2-tetradecylimidazol-1-ium

1-heptyl-3-nonyl-2-tetradecylimidazol-1-ium (PubChem CID 87896150) has the molecular formula C33H65N2+ and a molecular weight of 489.90 g/mol. Its IUPAC name is 1-heptyl-3-nonyl-2-tetradecylimidazol-1-ium.

Molecular Properties

Compound Name1-heptyl-3-nonyl-2-tetradecylimidazol-1-ium
PubChem CID87896150
Molecular FormulaC33H65N2+
Molecular Weight489.90 g/mol
Exact Mass489.51
IUPAC Name1-heptyl-3-nonyl-2-tetradecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCc1n(CCCCCCCCC)cc[n+]1CCCCCCC
InChIInChI=1S/C33H65N2/c1-4-7-10-13-15-16-17-18-19-20-22-25-28-33-34(29-26-23-12-9-6-3)31-32-35(33)30-27-24-21-14-11-8-5-2/h31-32H,4-30H2,1-3H3/q+1
InChIKeyNBSKWYMRBNWNGZ-UHFFFAOYSA-N
XLogP10.74
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.90
LogP ≤ 510.74
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

2-heptadecyl-1-tetradecyl-3-undecylimidazol-3-ium
CID 87811456
2-octyl-1,3-di(pentadecyl)imidazol-1-ium
CID 87896675
1-heptyl-2-nonadecyl-3-octylimidazol-1-ium
CID 87808329
2-decyl-1-heptyl-3-hexadecylimidazol-1-ium
CID 87805566
1-heptyl-2-nonyl-3-octadecylimidazol-1-ium
CID 87812243
1-decyl-2-hexadecyl-3-hexylimidazol-1-ium
CID 87807639
1-dodecyl-2-tetradecyl-3-undecylimidazol-3-ium
CID 87809131
1-heptyl-2-octyl-3-pentylimidazol-3-ium
CID 87805972
1-nonadecyl-3-octyl-2-pentylimidazol-1-ium
CID 87812319
1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium
CID 87895620
2-dodecyl-1,3-di(tetradecyl)imidazol-1-ium
CID 87812045
2-tetradecyl-1,3-di(tridecyl)imidazol-1-ium
CID 87805095

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-3-nonyl-2-tetradecylimidazol-1-ium?
The IUPAC name of 1-heptyl-3-nonyl-2-tetradecylimidazol-1-ium (CID 87896150) is 1-heptyl-3-nonyl-2-tetradecylimidazol-1-ium.
What is the SMILES notation for 1-heptyl-3-nonyl-2-tetradecylimidazol-1-ium?
The canonical SMILES for 1-heptyl-3-nonyl-2-tetradecylimidazol-1-ium is CCCCCCCCCCCCCCc1n(CCCCCCCCC)cc[n+]1CCCCCCC.
What is the InChIKey of 1-heptyl-3-nonyl-2-tetradecylimidazol-1-ium?
The InChIKey is NBSKWYMRBNWNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65N2/c1-4-7-10-13-15-16-17-18-19-20-22-25-28-33-34(29-26-23-12-9-6-3)31-32-35(33)30-27-24-21-14-11-8-5-2/h31-32H,4-30H2,1-3H3/q+1.
What are the key properties of 1-heptyl-3-nonyl-2-tetradecylimidazol-1-ium?
1-heptyl-3-nonyl-2-tetradecylimidazol-1-ium has a molecular weight of 489.90 g/mol, XLogP of 10.74, 27 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-nonyl-2-tetradecylimidazol-1-ium is sourced from PubChem (CID 87896150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).