2-decyl-1-dodecyl-3-(3-phenylpropyl)imidazol-3-ium

C34H59N2+ — CID 87809005

IUPAC2-decyl-1-dodecyl-3-(3-phenylpropyl)imidazol-3-ium
SMILESCCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1CCCCCCCCCC
InChIInChI=1S/C34H59N2/c1-3-5-7-9-11-13-14-16-18-23-29-35-31-32-36(30-24-27-33-25-20-19-21-26-33)34(35)28-22-17-15-12-10-8-6-4-2/h19-21,25-26,31-32H,3-18,22-24,27-30H2,1-2H3/q+1
InChIKeyPAKLFAQXRFFYCH-UHFFFAOYSA-N
MW495.86 g/mol
LogP10.01
Rot. Bonds24

About 2-decyl-1-dodecyl-3-(3-phenylpropyl)imidazol-3-ium

2-decyl-1-dodecyl-3-(3-phenylpropyl)imidazol-3-ium (PubChem CID 87809005) has the molecular formula C34H59N2+ and a molecular weight of 495.86 g/mol. Its IUPAC name is 2-decyl-1-dodecyl-3-(3-phenylpropyl)imidazol-3-ium.

Molecular Properties

Compound Name2-decyl-1-dodecyl-3-(3-phenylpropyl)imidazol-3-ium
PubChem CID87809005
Molecular FormulaC34H59N2+
Molecular Weight495.86 g/mol
Exact Mass495.47
IUPAC Name2-decyl-1-dodecyl-3-(3-phenylpropyl)imidazol-3-ium
SMILESCCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1CCCCCCCCCC
InChIInChI=1S/C34H59N2/c1-3-5-7-9-11-13-14-16-18-23-29-35-31-32-36(30-24-27-33-25-20-19-21-26-33)34(35)28-22-17-15-12-10-8-6-4-2/h19-21,25-26,31-32H,3-18,22-24,27-30H2,1-2H3/q+1
InChIKeyPAKLFAQXRFFYCH-UHFFFAOYSA-N
XLogP10.01
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.86
LogP ≤ 510.01
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
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 2-decyl-1-dodecyl-3-(3-phenylpropyl)imidazol-3-ium?
The IUPAC name of 2-decyl-1-dodecyl-3-(3-phenylpropyl)imidazol-3-ium (CID 87809005) is 2-decyl-1-dodecyl-3-(3-phenylpropyl)imidazol-3-ium.
What is the SMILES notation for 2-decyl-1-dodecyl-3-(3-phenylpropyl)imidazol-3-ium?
The canonical SMILES for 2-decyl-1-dodecyl-3-(3-phenylpropyl)imidazol-3-ium is CCCCCCCCCCCCn1cc[n+](CCCc2ccccc2)c1CCCCCCCCCC.
What is the InChIKey of 2-decyl-1-dodecyl-3-(3-phenylpropyl)imidazol-3-ium?
The InChIKey is PAKLFAQXRFFYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59N2/c1-3-5-7-9-11-13-14-16-18-23-29-35-31-32-36(30-24-27-33-25-20-19-21-26-33)34(35)28-22-17-15-12-10-8-6-4-2/h19-21,25-26,31-32H,3-18,22-24,27-30H2,1-2H3/q+1.
What are the key properties of 2-decyl-1-dodecyl-3-(3-phenylpropyl)imidazol-3-ium?
2-decyl-1-dodecyl-3-(3-phenylpropyl)imidazol-3-ium has a molecular weight of 495.86 g/mol, XLogP of 10.01, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyl-1-dodecyl-3-(3-phenylpropyl)imidazol-3-ium is sourced from PubChem (CID 87809005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).