2-heptadecyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium

C32H55N2+ — CID 87897316

IUPAC2-heptadecyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCc1n(CCCc2ccccc2)cc[n+]1CCC
InChIInChI=1S/C32H55N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-32-33(27-4-2)29-30-34(32)28-22-25-31-23-19-18-20-24-31/h18-20,23-24,29-30H,3-17,21-22,25-28H2,1-2H3/q+1
InChIKeyFONWDBFXVLPYPT-UHFFFAOYSA-N
MW467.81 g/mol
LogP9.23
Rot. Bonds22

About 2-heptadecyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium

2-heptadecyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium (PubChem CID 87897316) has the molecular formula C32H55N2+ and a molecular weight of 467.81 g/mol. Its IUPAC name is 2-heptadecyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium.

Molecular Properties

Compound Name2-heptadecyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium
PubChem CID87897316
Molecular FormulaC32H55N2+
Molecular Weight467.81 g/mol
Exact Mass467.44
IUPAC Name2-heptadecyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCc1n(CCCc2ccccc2)cc[n+]1CCC
InChIInChI=1S/C32H55N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-32-33(27-4-2)29-30-34(32)28-22-25-31-23-19-18-20-24-31/h18-20,23-24,29-30H,3-17,21-22,25-28H2,1-2H3/q+1
InChIKeyFONWDBFXVLPYPT-UHFFFAOYSA-N
XLogP9.23
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.81
LogP ≤ 59.23
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-hexyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium
CID 87808292
1-(3-phenylpropyl)-3-tetradecyl-2-tridecylimidazol-1-ium
CID 87897217
2-nonadecyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium
CID 87809616
2-decyl-1-dodecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87809005
1-decyl-2-hexadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87806574
2-heptyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium
CID 87808628
1-hexyl-2-nonadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87896317
1-octadecyl-3-(3-phenylpropyl)-2-undecylimidazol-3-ium
CID 87811505
2-dodecyl-1-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87810706
2-heptyl-1-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87811548
1-heptyl-3-(3-phenylpropyl)-2-tetradecylimidazol-3-ium
CID 87897104
1-hexyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87809555

Frequently Asked Questions

What is the IUPAC name of 2-heptadecyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium?
The IUPAC name of 2-heptadecyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium (CID 87897316) is 2-heptadecyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium.
What is the SMILES notation for 2-heptadecyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium?
The canonical SMILES for 2-heptadecyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium is CCCCCCCCCCCCCCCCCc1n(CCCc2ccccc2)cc[n+]1CCC.
What is the InChIKey of 2-heptadecyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium?
The InChIKey is FONWDBFXVLPYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-32-33(27-4-2)29-30-34(32)28-22-25-31-23-19-18-20-24-31/h18-20,23-24,29-30H,3-17,21-22,25-28H2,1-2H3/q+1.
What are the key properties of 2-heptadecyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium?
2-heptadecyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium has a molecular weight of 467.81 g/mol, XLogP of 9.23, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptadecyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium is sourced from PubChem (CID 87897316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).