1-hexyl-2-nonadecyl-3-(3-phenylpropyl)imidazol-3-ium

C37H65N2+ — CID 87896317

IUPAC1-hexyl-2-nonadecyl-3-(3-phenylpropyl)imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCCc1n(CCCCCC)cc[n+]1CCCc1ccccc1
InChIInChI=1S/C37H65N2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31-37-38(32-26-8-6-4-2)34-35-39(37)33-27-30-36-28-23-22-24-29-36/h22-24,28-29,34-35H,3-21,25-27,30-33H2,1-2H3/q+1
InChIKeyXVFKMRLVVDIBJX-UHFFFAOYSA-N
MW537.94 g/mol
LogP11.18
Rot. Bonds27

About 1-hexyl-2-nonadecyl-3-(3-phenylpropyl)imidazol-3-ium

1-hexyl-2-nonadecyl-3-(3-phenylpropyl)imidazol-3-ium (PubChem CID 87896317) has the molecular formula C37H65N2+ and a molecular weight of 537.94 g/mol. Its IUPAC name is 1-hexyl-2-nonadecyl-3-(3-phenylpropyl)imidazol-3-ium.

Molecular Properties

Compound Name1-hexyl-2-nonadecyl-3-(3-phenylpropyl)imidazol-3-ium
PubChem CID87896317
Molecular FormulaC37H65N2+
Molecular Weight537.94 g/mol
Exact Mass537.51
IUPAC Name1-hexyl-2-nonadecyl-3-(3-phenylpropyl)imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCCc1n(CCCCCC)cc[n+]1CCCc1ccccc1
InChIInChI=1S/C37H65N2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31-37-38(32-26-8-6-4-2)34-35-39(37)33-27-30-36-28-23-22-24-29-36/h22-24,28-29,34-35H,3-21,25-27,30-33H2,1-2H3/q+1
InChIKeyXVFKMRLVVDIBJX-UHFFFAOYSA-N
XLogP11.18
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.94
LogP ≤ 511.18
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-(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-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
1-decyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87896740
1-nonadecyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87896769

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-nonadecyl-3-(3-phenylpropyl)imidazol-3-ium?
The IUPAC name of 1-hexyl-2-nonadecyl-3-(3-phenylpropyl)imidazol-3-ium (CID 87896317) is 1-hexyl-2-nonadecyl-3-(3-phenylpropyl)imidazol-3-ium.
What is the SMILES notation for 1-hexyl-2-nonadecyl-3-(3-phenylpropyl)imidazol-3-ium?
The canonical SMILES for 1-hexyl-2-nonadecyl-3-(3-phenylpropyl)imidazol-3-ium is CCCCCCCCCCCCCCCCCCCc1n(CCCCCC)cc[n+]1CCCc1ccccc1.
What is the InChIKey of 1-hexyl-2-nonadecyl-3-(3-phenylpropyl)imidazol-3-ium?
The InChIKey is XVFKMRLVVDIBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H65N2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-25-31-37-38(32-26-8-6-4-2)34-35-39(37)33-27-30-36-28-23-22-24-29-36/h22-24,28-29,34-35H,3-21,25-27,30-33H2,1-2H3/q+1.
What are the key properties of 1-hexyl-2-nonadecyl-3-(3-phenylpropyl)imidazol-3-ium?
1-hexyl-2-nonadecyl-3-(3-phenylpropyl)imidazol-3-ium has a molecular weight of 537.94 g/mol, XLogP of 11.18, 27 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-nonadecyl-3-(3-phenylpropyl)imidazol-3-ium is sourced from PubChem (CID 87896317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).