1-octadecyl-3-(3-phenylpropyl)-2-undecylimidazol-3-ium

C41H73N2+ — CID 87811505

IUPAC1-octadecyl-3-(3-phenylpropyl)-2-undecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1CCCCCCCCCCC
InChIInChI=1S/C41H73N2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-30-36-42-38-39-43(37-31-34-40-32-27-26-28-33-40)41(42)35-29-24-22-20-12-10-8-6-4-2/h26-28,32-33,38-39H,3-25,29-31,34-37H2,1-2H3/q+1
InChIKeyRPQQPDIZESEJMW-UHFFFAOYSA-N
MW594.05 g/mol
LogP12.74
Rot. Bonds31

About 1-octadecyl-3-(3-phenylpropyl)-2-undecylimidazol-3-ium

1-octadecyl-3-(3-phenylpropyl)-2-undecylimidazol-3-ium (PubChem CID 87811505) has the molecular formula C41H73N2+ and a molecular weight of 594.05 g/mol. Its IUPAC name is 1-octadecyl-3-(3-phenylpropyl)-2-undecylimidazol-3-ium.

Molecular Properties

Compound Name1-octadecyl-3-(3-phenylpropyl)-2-undecylimidazol-3-ium
PubChem CID87811505
Molecular FormulaC41H73N2+
Molecular Weight594.05 g/mol
Exact Mass593.58
IUPAC Name1-octadecyl-3-(3-phenylpropyl)-2-undecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1CCCCCCCCCCC
InChIInChI=1S/C41H73N2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-30-36-42-38-39-43(37-31-34-40-32-27-26-28-33-40)41(42)35-29-24-22-20-12-10-8-6-4-2/h26-28,32-33,38-39H,3-25,29-31,34-37H2,1-2H3/q+1
InChIKeyRPQQPDIZESEJMW-UHFFFAOYSA-N
XLogP12.74
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.05
LogP ≤ 512.74
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-(3-phenylpropyl)-3-tetradecyl-2-tridecylimidazol-1-ium
CID 87897217
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
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-octadecyl-3-(3-phenylpropyl)-2-undecylimidazol-3-ium?
The IUPAC name of 1-octadecyl-3-(3-phenylpropyl)-2-undecylimidazol-3-ium (CID 87811505) is 1-octadecyl-3-(3-phenylpropyl)-2-undecylimidazol-3-ium.
What is the SMILES notation for 1-octadecyl-3-(3-phenylpropyl)-2-undecylimidazol-3-ium?
The canonical SMILES for 1-octadecyl-3-(3-phenylpropyl)-2-undecylimidazol-3-ium is CCCCCCCCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1CCCCCCCCCCC.
What is the InChIKey of 1-octadecyl-3-(3-phenylpropyl)-2-undecylimidazol-3-ium?
The InChIKey is RPQQPDIZESEJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H73N2/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-30-36-42-38-39-43(37-31-34-40-32-27-26-28-33-40)41(42)35-29-24-22-20-12-10-8-6-4-2/h26-28,32-33,38-39H,3-25,29-31,34-37H2,1-2H3/q+1.
What are the key properties of 1-octadecyl-3-(3-phenylpropyl)-2-undecylimidazol-3-ium?
1-octadecyl-3-(3-phenylpropyl)-2-undecylimidazol-3-ium has a molecular weight of 594.05 g/mol, XLogP of 12.74, 31 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-3-(3-phenylpropyl)-2-undecylimidazol-3-ium is sourced from PubChem (CID 87811505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).