1-pentadecyl-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium

C33H49N2+ — CID 87808151

IUPAC1-pentadecyl-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium
SMILESCCCCCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C33H49N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-27-34-29-30-35(33(34)32-25-18-15-19-26-32)28-21-24-31-22-16-14-17-23-31/h14-19,22-23,25-26,29-30H,2-13,20-21,24,27-28H2,1H3/q+1
InChIKeyPFWNSWPRBMGLSE-UHFFFAOYSA-N
MW473.77 g/mol
LogP9.17
Rot. Bonds19

About 1-pentadecyl-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium

1-pentadecyl-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium (PubChem CID 87808151) has the molecular formula C33H49N2+ and a molecular weight of 473.77 g/mol. Its IUPAC name is 1-pentadecyl-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium.

Molecular Properties

Compound Name1-pentadecyl-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium
PubChem CID87808151
Molecular FormulaC33H49N2+
Molecular Weight473.77 g/mol
Exact Mass473.39
IUPAC Name1-pentadecyl-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium
SMILESCCCCCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1-c1ccccc1
InChIInChI=1S/C33H49N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-27-34-29-30-35(33(34)32-25-18-15-19-26-32)28-21-24-31-22-16-14-17-23-31/h14-19,22-23,25-26,29-30H,2-13,20-21,24,27-28H2,1H3/q+1
InChIKeyPFWNSWPRBMGLSE-UHFFFAOYSA-N
XLogP9.17
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.77
LogP ≤ 59.17
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-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium
CID 87805437
1-decyl-2-phenyl-3-tridecylimidazol-3-ium
CID 87811425
1-heptyl-3-nonyl-2-phenylimidazol-1-ium
CID 87811198
1-nonadecyl-3-octyl-2-phenylimidazol-1-ium
CID 87897127
1-benzyl-3-heptyl-2-phenylimidazol-1-ium
CID 87811611
1-butyl-2-phenyl-3-tetradecylimidazol-3-ium
CID 87811205
1-heptyl-2-methyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87816507
1-(3-phenylpropyl)-2-propyl-3-tridecylimidazol-1-ium
CID 87809209
2-dodecyl-1-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87810706
1-decyl-2-hexadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87806574
2-decyl-1-dodecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87809005
2-butyl-1-(3-phenylpropyl)-3-tetradecylimidazol-1-ium
CID 87805108

Frequently Asked Questions

What is the IUPAC name of 1-pentadecyl-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium?
The IUPAC name of 1-pentadecyl-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium (CID 87808151) is 1-pentadecyl-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium.
What is the SMILES notation for 1-pentadecyl-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium?
The canonical SMILES for 1-pentadecyl-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium is CCCCCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-pentadecyl-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium?
The InChIKey is PFWNSWPRBMGLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-27-34-29-30-35(33(34)32-25-18-15-19-26-32)28-21-24-31-22-16-14-17-23-31/h14-19,22-23,25-26,29-30H,2-13,20-21,24,27-28H2,1H3/q+1.
What are the key properties of 1-pentadecyl-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium?
1-pentadecyl-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium has a molecular weight of 473.77 g/mol, XLogP of 9.17, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentadecyl-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium is sourced from PubChem (CID 87808151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).