1-dodecyl-2-ethyl-3-(3-phenylpropyl)imidazol-3-ium

C26H43N2+ — CID 87806926

IUPAC1-dodecyl-2-ethyl-3-(3-phenylpropyl)imidazol-3-ium
SMILESCCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1CC
InChIInChI=1S/C26H43N2/c1-3-5-6-7-8-9-10-11-12-16-21-27-23-24-28(26(27)4-2)22-17-20-25-18-14-13-15-19-25/h13-15,18-19,23-24H,3-12,16-17,20-22H2,1-2H3/q+1
InChIKeyCHCXZYALOUMKHG-UHFFFAOYSA-N
MW383.64 g/mol
LogP6.89
Rot. Bonds16

About 1-dodecyl-2-ethyl-3-(3-phenylpropyl)imidazol-3-ium

1-dodecyl-2-ethyl-3-(3-phenylpropyl)imidazol-3-ium (PubChem CID 87806926) has the molecular formula C26H43N2+ and a molecular weight of 383.64 g/mol. Its IUPAC name is 1-dodecyl-2-ethyl-3-(3-phenylpropyl)imidazol-3-ium.

Molecular Properties

Compound Name1-dodecyl-2-ethyl-3-(3-phenylpropyl)imidazol-3-ium
PubChem CID87806926
Molecular FormulaC26H43N2+
Molecular Weight383.64 g/mol
Exact Mass383.34
IUPAC Name1-dodecyl-2-ethyl-3-(3-phenylpropyl)imidazol-3-ium
SMILESCCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1CC
InChIInChI=1S/C26H43N2/c1-3-5-6-7-8-9-10-11-12-16-21-27-23-24-28(26(27)4-2)22-17-20-25-18-14-13-15-19-25/h13-15,18-19,23-24H,3-12,16-17,20-22H2,1-2H3/q+1
InChIKeyCHCXZYALOUMKHG-UHFFFAOYSA-N
XLogP6.89
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.64
LogP ≤ 56.89
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)-2-propyl-3-tridecylimidazol-1-ium
CID 87809209
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-butyl-1-(3-phenylpropyl)-3-tetradecylimidazol-1-ium
CID 87805108
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

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-2-ethyl-3-(3-phenylpropyl)imidazol-3-ium?
The IUPAC name of 1-dodecyl-2-ethyl-3-(3-phenylpropyl)imidazol-3-ium (CID 87806926) is 1-dodecyl-2-ethyl-3-(3-phenylpropyl)imidazol-3-ium.
What is the SMILES notation for 1-dodecyl-2-ethyl-3-(3-phenylpropyl)imidazol-3-ium?
The canonical SMILES for 1-dodecyl-2-ethyl-3-(3-phenylpropyl)imidazol-3-ium is CCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1CC.
What is the InChIKey of 1-dodecyl-2-ethyl-3-(3-phenylpropyl)imidazol-3-ium?
The InChIKey is CHCXZYALOUMKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N2/c1-3-5-6-7-8-9-10-11-12-16-21-27-23-24-28(26(27)4-2)22-17-20-25-18-14-13-15-19-25/h13-15,18-19,23-24H,3-12,16-17,20-22H2,1-2H3/q+1.
What are the key properties of 1-dodecyl-2-ethyl-3-(3-phenylpropyl)imidazol-3-ium?
1-dodecyl-2-ethyl-3-(3-phenylpropyl)imidazol-3-ium has a molecular weight of 383.64 g/mol, XLogP of 6.89, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2-ethyl-3-(3-phenylpropyl)imidazol-3-ium is sourced from PubChem (CID 87806926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).