1,2-dibenzyl-3-heptadecylimidazol-1-ium

C34H51N2+ — CID 87808103

IUPAC1,2-dibenzyl-3-heptadecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C34H51N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-35-28-29-36(31-33-25-20-17-21-26-33)34(35)30-32-23-18-16-19-24-32/h16-21,23-26,28-29H,2-15,22,27,30-31H2,1H3/q+1
InChIKeySQEISYUZUMTCOZ-UHFFFAOYSA-N
MW487.80 g/mol
LogP9.29
Rot. Bonds20

About 1,2-dibenzyl-3-heptadecylimidazol-1-ium

1,2-dibenzyl-3-heptadecylimidazol-1-ium (PubChem CID 87808103) has the molecular formula C34H51N2+ and a molecular weight of 487.80 g/mol. Its IUPAC name is 1,2-dibenzyl-3-heptadecylimidazol-1-ium.

Molecular Properties

Compound Name1,2-dibenzyl-3-heptadecylimidazol-1-ium
PubChem CID87808103
Molecular FormulaC34H51N2+
Molecular Weight487.80 g/mol
Exact Mass487.40
IUPAC Name1,2-dibenzyl-3-heptadecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C34H51N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-35-28-29-36(31-33-25-20-17-21-26-33)34(35)30-32-23-18-16-19-24-32/h16-21,23-26,28-29H,2-15,22,27,30-31H2,1H3/q+1
InChIKeySQEISYUZUMTCOZ-UHFFFAOYSA-N
XLogP9.29
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.80
LogP ≤ 59.29
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-benzyl-2-ethyl-3-tridecylimidazol-1-ium
CID 87896717
1-benzyl-2-ethyl-3-octadecylimidazol-1-ium
CID 87805529
1-benzyl-2-decyl-3-dodecylimidazol-1-ium
CID 87806376
2-benzyl-1-tridecyl-3-undecylimidazol-3-ium
CID 87809658
1-benzyl-2-nonadecyl-3-nonylimidazol-1-ium
CID 87807239
2-benzyl-1-dodecyl-3-octadecylimidazol-3-ium
CID 87896411
1-benzyl-2-octyl-3-undecylimidazol-1-ium
CID 87895747
1-benzyl-3-octadecyl-2-undecylimidazol-1-ium
CID 87895917
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

Frequently Asked Questions

What is the IUPAC name of 1,2-dibenzyl-3-heptadecylimidazol-1-ium?
The IUPAC name of 1,2-dibenzyl-3-heptadecylimidazol-1-ium (CID 87808103) is 1,2-dibenzyl-3-heptadecylimidazol-1-ium.
What is the SMILES notation for 1,2-dibenzyl-3-heptadecylimidazol-1-ium?
The canonical SMILES for 1,2-dibenzyl-3-heptadecylimidazol-1-ium is CCCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1Cc1ccccc1.
What is the InChIKey of 1,2-dibenzyl-3-heptadecylimidazol-1-ium?
The InChIKey is SQEISYUZUMTCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-35-28-29-36(31-33-25-20-17-21-26-33)34(35)30-32-23-18-16-19-24-32/h16-21,23-26,28-29H,2-15,22,27,30-31H2,1H3/q+1.
What are the key properties of 1,2-dibenzyl-3-heptadecylimidazol-1-ium?
1,2-dibenzyl-3-heptadecylimidazol-1-ium has a molecular weight of 487.80 g/mol, XLogP of 9.29, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibenzyl-3-heptadecylimidazol-1-ium is sourced from PubChem (CID 87808103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).