2-benzyl-1-tridecyl-3-undecylimidazol-3-ium

C34H59N2+ — CID 87809658

IUPAC2-benzyl-1-tridecyl-3-undecylimidazol-3-ium
SMILESCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCC)c1Cc1ccccc1
InChIInChI=1S/C34H59N2/c1-3-5-7-9-11-13-14-16-18-20-25-29-36-31-30-35(34(36)32-33-26-22-21-23-27-33)28-24-19-17-15-12-10-8-6-4-2/h21-23,26-27,30-31H,3-20,24-25,28-29,32H2,1-2H3/q+1
InChIKeyVASMLXPDJXRZAM-UHFFFAOYSA-N
MW495.86 g/mol
LogP10.21
Rot. Bonds24

About 2-benzyl-1-tridecyl-3-undecylimidazol-3-ium

2-benzyl-1-tridecyl-3-undecylimidazol-3-ium (PubChem CID 87809658) has the molecular formula C34H59N2+ and a molecular weight of 495.86 g/mol. Its IUPAC name is 2-benzyl-1-tridecyl-3-undecylimidazol-3-ium.

Molecular Properties

Compound Name2-benzyl-1-tridecyl-3-undecylimidazol-3-ium
PubChem CID87809658
Molecular FormulaC34H59N2+
Molecular Weight495.86 g/mol
Exact Mass495.47
IUPAC Name2-benzyl-1-tridecyl-3-undecylimidazol-3-ium
SMILESCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCC)c1Cc1ccccc1
InChIInChI=1S/C34H59N2/c1-3-5-7-9-11-13-14-16-18-20-25-29-36-31-30-35(34(36)32-33-26-22-21-23-27-33)28-24-19-17-15-12-10-8-6-4-2/h21-23,26-27,30-31H,3-20,24-25,28-29,32H2,1-2H3/q+1
InChIKeyVASMLXPDJXRZAM-UHFFFAOYSA-N
XLogP10.21
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 ≤ 510.21
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-benzyl-1-dodecyl-3-octadecylimidazol-3-ium
CID 87896411
2-benzyl-1-dodecyl-3-tetradecylimidazol-3-ium
CID 87807108
2-benzyl-1-heptadecyl-3-pentylimidazol-3-ium
CID 87807957
2-benzyl-1-heptyl-3-octylimidazol-1-ium
CID 87807443
2-benzyl-1-octadecyl-3-pentadecylimidazol-3-ium
CID 87811086
2-benzyl-1-pentadecyl-3-tridecylimidazol-3-ium
CID 87805726
2-benzyl-1-dodecyl-3-undecylimidazol-3-ium
CID 87808945
2-benzyl-1-hexyl-3-pentylimidazol-3-ium
CID 87809079
2-benzyl-1-butyl-3-undecylimidazol-3-ium
CID 87809585
2-benzyl-1-butyl-3-hexadecylimidazol-3-ium
CID 87809247
1,2-dibenzyl-3-heptadecylimidazol-1-ium
CID 87808103
1-(3-phenylpropyl)-2-propyl-3-tridecylimidazol-1-ium
CID 87809209

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-tridecyl-3-undecylimidazol-3-ium?
The IUPAC name of 2-benzyl-1-tridecyl-3-undecylimidazol-3-ium (CID 87809658) is 2-benzyl-1-tridecyl-3-undecylimidazol-3-ium.
What is the SMILES notation for 2-benzyl-1-tridecyl-3-undecylimidazol-3-ium?
The canonical SMILES for 2-benzyl-1-tridecyl-3-undecylimidazol-3-ium is CCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCC)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-tridecyl-3-undecylimidazol-3-ium?
The InChIKey is VASMLXPDJXRZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59N2/c1-3-5-7-9-11-13-14-16-18-20-25-29-36-31-30-35(34(36)32-33-26-22-21-23-27-33)28-24-19-17-15-12-10-8-6-4-2/h21-23,26-27,30-31H,3-20,24-25,28-29,32H2,1-2H3/q+1.
What are the key properties of 2-benzyl-1-tridecyl-3-undecylimidazol-3-ium?
2-benzyl-1-tridecyl-3-undecylimidazol-3-ium has a molecular weight of 495.86 g/mol, XLogP of 10.21, 24 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-tridecyl-3-undecylimidazol-3-ium is sourced from PubChem (CID 87809658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).