1-(2,3-diphenylpropyl)-3-tetradecylimidazol-1-ium

C32H47N2+ — CID 87807176

IUPAC1-(2,3-diphenylpropyl)-3-tetradecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCn1cc[n+](CC(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H47N2/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-33-25-26-34(29-33)28-32(31-22-17-14-18-23-31)27-30-20-15-13-16-21-30/h13-18,20-23,25-26,29,32H,2-12,19,24,27-28H2,1H3/q+1
InChIKeyKQARVTWFWCHGJP-UHFFFAOYSA-N
MW459.74 g/mol
LogP8.50
Rot. Bonds18

About 1-(2,3-diphenylpropyl)-3-tetradecylimidazol-1-ium

1-(2,3-diphenylpropyl)-3-tetradecylimidazol-1-ium (PubChem CID 87807176) has the molecular formula C32H47N2+ and a molecular weight of 459.74 g/mol. Its IUPAC name is 1-(2,3-diphenylpropyl)-3-tetradecylimidazol-1-ium.

Molecular Properties

Compound Name1-(2,3-diphenylpropyl)-3-tetradecylimidazol-1-ium
PubChem CID87807176
Molecular FormulaC32H47N2+
Molecular Weight459.74 g/mol
Exact Mass459.37
IUPAC Name1-(2,3-diphenylpropyl)-3-tetradecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCn1cc[n+](CC(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H47N2/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-33-25-26-34(29-33)28-32(31-22-17-14-18-23-31)27-30-20-15-13-16-21-30/h13-18,20-23,25-26,29,32H,2-12,19,24,27-28H2,1H3/q+1
InChIKeyKQARVTWFWCHGJP-UHFFFAOYSA-N
XLogP8.50
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.74
LogP ≤ 58.50
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-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
1-heptyl-3-(4-phenylbutyl)imidazol-1-ium chloride
CID 23182143
1-(2,3-diphenylpropyl)-3-propan-2-ylimidazol-1-ium
CID 87815743
1-phenylundecan-2-ylbenzene
CID 22919994
1-phenyltridecan-2-ylbenzene
CID 22919631
1-benzyl-3-dodecylimidazol-1-ium;2-ethylhexanoate
CID 156821816
1-(3-decylimidazol-1-ium-1-yl)hexan-2-ol
CID 101409300
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diphenylpropyl)-3-tetradecylimidazol-1-ium?
The IUPAC name of 1-(2,3-diphenylpropyl)-3-tetradecylimidazol-1-ium (CID 87807176) is 1-(2,3-diphenylpropyl)-3-tetradecylimidazol-1-ium.
What is the SMILES notation for 1-(2,3-diphenylpropyl)-3-tetradecylimidazol-1-ium?
The canonical SMILES for 1-(2,3-diphenylpropyl)-3-tetradecylimidazol-1-ium is CCCCCCCCCCCCCCn1cc[n+](CC(Cc2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1-(2,3-diphenylpropyl)-3-tetradecylimidazol-1-ium?
The InChIKey is KQARVTWFWCHGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N2/c1-2-3-4-5-6-7-8-9-10-11-12-19-24-33-25-26-34(29-33)28-32(31-22-17-14-18-23-31)27-30-20-15-13-16-21-30/h13-18,20-23,25-26,29,32H,2-12,19,24,27-28H2,1H3/q+1.
What are the key properties of 1-(2,3-diphenylpropyl)-3-tetradecylimidazol-1-ium?
1-(2,3-diphenylpropyl)-3-tetradecylimidazol-1-ium has a molecular weight of 459.74 g/mol, XLogP of 8.50, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diphenylpropyl)-3-tetradecylimidazol-1-ium is sourced from PubChem (CID 87807176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).