2-heptadecyl-1-nonyl-3-propylimidazol-3-ium

C32H63N2+ — CID 87811296

IUPAC2-heptadecyl-1-nonyl-3-propylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCc1n(CCCCCCCCC)cc[n+]1CCC
InChIInChI=1S/C32H63N2/c1-4-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-32-33(28-6-3)30-31-34(32)29-26-24-22-12-10-8-5-2/h30-31H,4-29H2,1-3H3/q+1
InChIKeyZUUKTPITSQEPKC-UHFFFAOYSA-N
MW475.87 g/mol
LogP10.35
Rot. Bonds26

About 2-heptadecyl-1-nonyl-3-propylimidazol-3-ium

2-heptadecyl-1-nonyl-3-propylimidazol-3-ium (PubChem CID 87811296) has the molecular formula C32H63N2+ and a molecular weight of 475.87 g/mol. Its IUPAC name is 2-heptadecyl-1-nonyl-3-propylimidazol-3-ium.

Molecular Properties

Compound Name2-heptadecyl-1-nonyl-3-propylimidazol-3-ium
PubChem CID87811296
Molecular FormulaC32H63N2+
Molecular Weight475.87 g/mol
Exact Mass475.50
IUPAC Name2-heptadecyl-1-nonyl-3-propylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCc1n(CCCCCCCCC)cc[n+]1CCC
InChIInChI=1S/C32H63N2/c1-4-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-32-33(28-6-3)30-31-34(32)29-26-24-22-12-10-8-5-2/h30-31H,4-29H2,1-3H3/q+1
InChIKeyZUUKTPITSQEPKC-UHFFFAOYSA-N
XLogP10.35
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.87
LogP ≤ 510.35
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-propyl-3-tetradecyl-2-tridecylimidazol-1-ium
CID 87809197
2-decyl-1-octyl-3-propylimidazol-3-ium
CID 87808677
1-propyl-3-tridecyl-2-undecylimidazol-1-ium
CID 87805373
1-butyl-2-hexadecyl-3-propylimidazol-3-ium
CID 87808766
2-butyl-1-propyl-3-undecylimidazol-1-ium
CID 87805434
2-decyl-1-heptyl-3-undecylimidazol-1-ium
CID 87808569
1-heptadecyl-3-octyl-2-tetradecylimidazol-1-ium
CID 87808985
1-decyl-2-octadecyl-3-tetradecylimidazol-3-ium
CID 87806743
1-heptadecyl-3-hexyl-2-octadecylimidazol-1-ium
CID 87807915
2-decyl-1-dodecyl-3-octadecylimidazol-3-ium
CID 87806188
1,2-dipentyl-3-undecylimidazol-1-ium
CID 87808372
1-heptyl-3-nonyl-2-tetradecylimidazol-1-ium
CID 87896150

Frequently Asked Questions

What is the IUPAC name of 2-heptadecyl-1-nonyl-3-propylimidazol-3-ium?
The IUPAC name of 2-heptadecyl-1-nonyl-3-propylimidazol-3-ium (CID 87811296) is 2-heptadecyl-1-nonyl-3-propylimidazol-3-ium.
What is the SMILES notation for 2-heptadecyl-1-nonyl-3-propylimidazol-3-ium?
The canonical SMILES for 2-heptadecyl-1-nonyl-3-propylimidazol-3-ium is CCCCCCCCCCCCCCCCCc1n(CCCCCCCCC)cc[n+]1CCC.
What is the InChIKey of 2-heptadecyl-1-nonyl-3-propylimidazol-3-ium?
The InChIKey is ZUUKTPITSQEPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63N2/c1-4-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-32-33(28-6-3)30-31-34(32)29-26-24-22-12-10-8-5-2/h30-31H,4-29H2,1-3H3/q+1.
What are the key properties of 2-heptadecyl-1-nonyl-3-propylimidazol-3-ium?
2-heptadecyl-1-nonyl-3-propylimidazol-3-ium has a molecular weight of 475.87 g/mol, XLogP of 10.35, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyl-1-nonyl-3-propylimidazol-3-ium is sourced from PubChem (CID 87811296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).