2-benzyl-1-pentadecyl-3-tridecylimidazol-3-ium

C38H67N2+ — CID 87805726

IUPAC2-benzyl-1-pentadecyl-3-tridecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCC)c1Cc1ccccc1
InChIInChI=1S/C38H67N2/c1-3-5-7-9-11-13-15-16-18-20-22-24-29-33-40-35-34-39(38(40)36-37-30-26-25-27-31-37)32-28-23-21-19-17-14-12-10-8-6-4-2/h25-27,30-31,34-35H,3-24,28-29,32-33,36H2,1-2H3/q+1
InChIKeyZTUDXDILZQFKIP-UHFFFAOYSA-N
MW551.97 g/mol
LogP11.77
Rot. Bonds28

About 2-benzyl-1-pentadecyl-3-tridecylimidazol-3-ium

2-benzyl-1-pentadecyl-3-tridecylimidazol-3-ium (PubChem CID 87805726) has the molecular formula C38H67N2+ and a molecular weight of 551.97 g/mol. Its IUPAC name is 2-benzyl-1-pentadecyl-3-tridecylimidazol-3-ium.

Molecular Properties

Compound Name2-benzyl-1-pentadecyl-3-tridecylimidazol-3-ium
PubChem CID87805726
Molecular FormulaC38H67N2+
Molecular Weight551.97 g/mol
Exact Mass551.53
IUPAC Name2-benzyl-1-pentadecyl-3-tridecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCC)c1Cc1ccccc1
InChIInChI=1S/C38H67N2/c1-3-5-7-9-11-13-15-16-18-20-22-24-29-33-40-35-34-39(38(40)36-37-30-26-25-27-31-37)32-28-23-21-19-17-14-12-10-8-6-4-2/h25-27,30-31,34-35H,3-24,28-29,32-33,36H2,1-2H3/q+1
InChIKeyZTUDXDILZQFKIP-UHFFFAOYSA-N
XLogP11.77
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.97
LogP ≤ 511.77
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-tridecyl-3-undecylimidazol-3-ium
CID 87809658
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-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-pentadecyl-3-tridecylimidazol-3-ium?
The IUPAC name of 2-benzyl-1-pentadecyl-3-tridecylimidazol-3-ium (CID 87805726) is 2-benzyl-1-pentadecyl-3-tridecylimidazol-3-ium.
What is the SMILES notation for 2-benzyl-1-pentadecyl-3-tridecylimidazol-3-ium?
The canonical SMILES for 2-benzyl-1-pentadecyl-3-tridecylimidazol-3-ium is CCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCC)c1Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-pentadecyl-3-tridecylimidazol-3-ium?
The InChIKey is ZTUDXDILZQFKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H67N2/c1-3-5-7-9-11-13-15-16-18-20-22-24-29-33-40-35-34-39(38(40)36-37-30-26-25-27-31-37)32-28-23-21-19-17-14-12-10-8-6-4-2/h25-27,30-31,34-35H,3-24,28-29,32-33,36H2,1-2H3/q+1.
What are the key properties of 2-benzyl-1-pentadecyl-3-tridecylimidazol-3-ium?
2-benzyl-1-pentadecyl-3-tridecylimidazol-3-ium has a molecular weight of 551.97 g/mol, XLogP of 11.77, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-pentadecyl-3-tridecylimidazol-3-ium is sourced from PubChem (CID 87805726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).