1-dodecyl-2-pentyl-3-phenylimidazol-1-ium

C26H43N2+ — CID 87811153

IUPAC1-dodecyl-2-pentyl-3-phenylimidazol-1-ium
SMILESCCCCCCCCCCCC[n+]1ccn(-c2ccccc2)c1CCCCC
InChIInChI=1S/C26H43N2/c1-3-5-7-8-9-10-11-12-13-18-22-27-23-24-28(25-19-16-14-17-20-25)26(27)21-15-6-4-2/h14,16-17,19-20,23-24H,3-13,15,18,21-22H2,1-2H3/q+1
InChIKeyMSBQLTMTASWNSX-UHFFFAOYSA-N
MW383.64 g/mol
LogP7.42
Rot. Bonds16

About 1-dodecyl-2-pentyl-3-phenylimidazol-1-ium

1-dodecyl-2-pentyl-3-phenylimidazol-1-ium (PubChem CID 87811153) has the molecular formula C26H43N2+ and a molecular weight of 383.64 g/mol. Its IUPAC name is 1-dodecyl-2-pentyl-3-phenylimidazol-1-ium.

Molecular Properties

Compound Name1-dodecyl-2-pentyl-3-phenylimidazol-1-ium
PubChem CID87811153
Molecular FormulaC26H43N2+
Molecular Weight383.64 g/mol
Exact Mass383.34
IUPAC Name1-dodecyl-2-pentyl-3-phenylimidazol-1-ium
SMILESCCCCCCCCCCCC[n+]1ccn(-c2ccccc2)c1CCCCC
InChIInChI=1S/C26H43N2/c1-3-5-7-8-9-10-11-12-13-18-22-27-23-24-28(25-19-16-14-17-20-25)26(27)21-15-6-4-2/h14,16-17,19-20,23-24H,3-13,15,18,21-22H2,1-2H3/q+1
InChIKeyMSBQLTMTASWNSX-UHFFFAOYSA-N
XLogP7.42
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 ≤ 57.42
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-pentadecyl-3-phenyl-2-undecylimidazol-1-ium
CID 87810411
1-octadecyl-2-pentadecyl-3-phenylimidazol-1-ium
CID 87806987
1-heptadecyl-2-hexadecyl-3-phenylimidazol-1-ium
CID 87897585
2-octadecyl-1-phenyl-3-tridecylimidazol-3-ium
CID 87896052
1-decyl-2-nonyl-3-phenylimidazol-1-ium
CID 87808367
1-decyl-2-hexadecyl-3-phenylimidazol-1-ium
CID 87897290
1-butyl-3-phenyl-2-undecylimidazol-1-ium
CID 87808262
2-octadecyl-1-phenyl-3-propylimidazol-3-ium
CID 87807907
1-phenyl-3-propyl-2-undecylimidazol-3-ium
CID 87809743
1-ethyl-2-nonyl-3-phenylimidazol-1-ium
CID 87809089
2-ethyl-1-octadecyl-3-phenylimidazol-1-ium
CID 87807055
2-ethyl-1-phenyl-3-tetradecylimidazol-3-ium
CID 87806792

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-2-pentyl-3-phenylimidazol-1-ium?
The IUPAC name of 1-dodecyl-2-pentyl-3-phenylimidazol-1-ium (CID 87811153) is 1-dodecyl-2-pentyl-3-phenylimidazol-1-ium.
What is the SMILES notation for 1-dodecyl-2-pentyl-3-phenylimidazol-1-ium?
The canonical SMILES for 1-dodecyl-2-pentyl-3-phenylimidazol-1-ium is CCCCCCCCCCCC[n+]1ccn(-c2ccccc2)c1CCCCC.
What is the InChIKey of 1-dodecyl-2-pentyl-3-phenylimidazol-1-ium?
The InChIKey is MSBQLTMTASWNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N2/c1-3-5-7-8-9-10-11-12-13-18-22-27-23-24-28(25-19-16-14-17-20-25)26(27)21-15-6-4-2/h14,16-17,19-20,23-24H,3-13,15,18,21-22H2,1-2H3/q+1.
What are the key properties of 1-dodecyl-2-pentyl-3-phenylimidazol-1-ium?
1-dodecyl-2-pentyl-3-phenylimidazol-1-ium has a molecular weight of 383.64 g/mol, XLogP of 7.42, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2-pentyl-3-phenylimidazol-1-ium is sourced from PubChem (CID 87811153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).