1-propyl-3-(2-undecylphenyl)imidazol-1-ium

C23H37N2+ — CID 87816093

IUPAC1-propyl-3-(2-undecylphenyl)imidazol-1-ium
SMILESCCCCCCCCCCCc1ccccc1-n1cc[n+](CCC)c1
InChIInChI=1S/C23H37N2/c1-3-5-6-7-8-9-10-11-12-15-22-16-13-14-17-23(22)25-20-19-24(21-25)18-4-2/h13-14,16-17,19-21H,3-12,15,18H2,1-2H3/q+1
InChIKeyRNRVNJBFONROSN-UHFFFAOYSA-N
MW341.56 g/mol
LogP6.25
Rot. Bonds13

About 1-propyl-3-(2-undecylphenyl)imidazol-1-ium

1-propyl-3-(2-undecylphenyl)imidazol-1-ium (PubChem CID 87816093) has the molecular formula C23H37N2+ and a molecular weight of 341.56 g/mol. Its IUPAC name is 1-propyl-3-(2-undecylphenyl)imidazol-1-ium.

Molecular Properties

Compound Name1-propyl-3-(2-undecylphenyl)imidazol-1-ium
PubChem CID87816093
Molecular FormulaC23H37N2+
Molecular Weight341.56 g/mol
Exact Mass341.30
IUPAC Name1-propyl-3-(2-undecylphenyl)imidazol-1-ium
SMILESCCCCCCCCCCCc1ccccc1-n1cc[n+](CCC)c1
InChIInChI=1S/C23H37N2/c1-3-5-6-7-8-9-10-11-12-15-22-16-13-14-17-23(22)25-20-19-24(21-25)18-4-2/h13-14,16-17,19-21H,3-12,15,18H2,1-2H3/q+1
InChIKeyRNRVNJBFONROSN-UHFFFAOYSA-N
XLogP6.25
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.56
LogP ≤ 56.25
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-ethyl-3-(2-undecylphenyl)imidazol-1-ium
CID 90803658
1-(2-methylphenyl)-3-propylimidazol-3-ium
CID 58249747
1-hexyl-3-(2-methylphenyl)imidazol-1-ium bromide
CID 87306838
1-(2-methoxyphenyl)-3-tetradecylimidazol-3-ium
CID 90373831
1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide
CID 87307264
1-(2-methoxyphenyl)-3-propylimidazol-3-ium bromide
CID 86653163
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1,2-di(undecyl)benzene
CID 3019479
2-(2-hexylphenyl)isoindole-1,3-dione
CID 10638446

Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-(2-undecylphenyl)imidazol-1-ium?
The IUPAC name of 1-propyl-3-(2-undecylphenyl)imidazol-1-ium (CID 87816093) is 1-propyl-3-(2-undecylphenyl)imidazol-1-ium.
What is the SMILES notation for 1-propyl-3-(2-undecylphenyl)imidazol-1-ium?
The canonical SMILES for 1-propyl-3-(2-undecylphenyl)imidazol-1-ium is CCCCCCCCCCCc1ccccc1-n1cc[n+](CCC)c1.
What is the InChIKey of 1-propyl-3-(2-undecylphenyl)imidazol-1-ium?
The InChIKey is RNRVNJBFONROSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N2/c1-3-5-6-7-8-9-10-11-12-15-22-16-13-14-17-23(22)25-20-19-24(21-25)18-4-2/h13-14,16-17,19-21H,3-12,15,18H2,1-2H3/q+1.
What are the key properties of 1-propyl-3-(2-undecylphenyl)imidazol-1-ium?
1-propyl-3-(2-undecylphenyl)imidazol-1-ium has a molecular weight of 341.56 g/mol, XLogP of 6.25, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-(2-undecylphenyl)imidazol-1-ium is sourced from PubChem (CID 87816093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).