1-(3-phenylpropyl)-3-tetradecyl-2-tridecylimidazol-1-ium

C39H69N2+ — CID 87897217

IUPAC1-(3-phenylpropyl)-3-tetradecyl-2-tridecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1CCCCCCCCCCCCC
InChIInChI=1S/C39H69N2/c1-3-5-7-9-11-13-15-17-19-21-23-28-34-40-36-37-41(35-29-32-38-30-25-24-26-31-38)39(40)33-27-22-20-18-16-14-12-10-8-6-4-2/h24-26,30-31,36-37H,3-23,27-29,32-35H2,1-2H3/q+1
InChIKeyFZAYKGHEVPQQTO-UHFFFAOYSA-N
MW566.00 g/mol
LogP11.96
Rot. Bonds29

About 1-(3-phenylpropyl)-3-tetradecyl-2-tridecylimidazol-1-ium

1-(3-phenylpropyl)-3-tetradecyl-2-tridecylimidazol-1-ium (PubChem CID 87897217) has the molecular formula C39H69N2+ and a molecular weight of 566.00 g/mol. Its IUPAC name is 1-(3-phenylpropyl)-3-tetradecyl-2-tridecylimidazol-1-ium.

Molecular Properties

Compound Name1-(3-phenylpropyl)-3-tetradecyl-2-tridecylimidazol-1-ium
PubChem CID87897217
Molecular FormulaC39H69N2+
Molecular Weight566.00 g/mol
Exact Mass565.55
IUPAC Name1-(3-phenylpropyl)-3-tetradecyl-2-tridecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1CCCCCCCCCCCCC
InChIInChI=1S/C39H69N2/c1-3-5-7-9-11-13-15-17-19-21-23-28-34-40-36-37-41(35-29-32-38-30-25-24-26-31-38)39(40)33-27-22-20-18-16-14-12-10-8-6-4-2/h24-26,30-31,36-37H,3-23,27-29,32-35H2,1-2H3/q+1
InChIKeyFZAYKGHEVPQQTO-UHFFFAOYSA-N
XLogP11.96
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.00
LogP ≤ 511.96
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

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-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
1-hexyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87809555
1-decyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87896740
1-nonadecyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87896769

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropyl)-3-tetradecyl-2-tridecylimidazol-1-ium?
The IUPAC name of 1-(3-phenylpropyl)-3-tetradecyl-2-tridecylimidazol-1-ium (CID 87897217) is 1-(3-phenylpropyl)-3-tetradecyl-2-tridecylimidazol-1-ium.
What is the SMILES notation for 1-(3-phenylpropyl)-3-tetradecyl-2-tridecylimidazol-1-ium?
The canonical SMILES for 1-(3-phenylpropyl)-3-tetradecyl-2-tridecylimidazol-1-ium is CCCCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1CCCCCCCCCCCCC.
What is the InChIKey of 1-(3-phenylpropyl)-3-tetradecyl-2-tridecylimidazol-1-ium?
The InChIKey is FZAYKGHEVPQQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H69N2/c1-3-5-7-9-11-13-15-17-19-21-23-28-34-40-36-37-41(35-29-32-38-30-25-24-26-31-38)39(40)33-27-22-20-18-16-14-12-10-8-6-4-2/h24-26,30-31,36-37H,3-23,27-29,32-35H2,1-2H3/q+1.
What are the key properties of 1-(3-phenylpropyl)-3-tetradecyl-2-tridecylimidazol-1-ium?
1-(3-phenylpropyl)-3-tetradecyl-2-tridecylimidazol-1-ium has a molecular weight of 566.00 g/mol, XLogP of 11.96, 29 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropyl)-3-tetradecyl-2-tridecylimidazol-1-ium is sourced from PubChem (CID 87897217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).