1-benzyl-3-hexadecyl-2-methylimidazol-1-ium iodide

C27H45IN2 — CID 10436839

IUPAC1-benzyl-3-hexadecyl-2-methylimidazol-1-ium iodide
SMILESCCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1C.[I-]
InChIInChI=1S/C27H45N2.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28-23-24-29(26(28)2)25-27-20-17-16-18-21-27;/h16-18,20-21,23-24H,3-15,19,22,25H2,1-2H3;1H/q+1;/p-1
InChIKeyRVWOHCBHAGBLLT-UHFFFAOYSA-M
MW524.58 g/mol
LogP4.62
Rot. Bonds17

About 1-benzyl-3-hexadecyl-2-methylimidazol-1-ium iodide

1-benzyl-3-hexadecyl-2-methylimidazol-1-ium iodide (PubChem CID 10436839) has the molecular formula C27H45IN2 and a molecular weight of 524.58 g/mol. Its IUPAC name is 1-benzyl-3-hexadecyl-2-methylimidazol-1-ium iodide.

Molecular Properties

Compound Name1-benzyl-3-hexadecyl-2-methylimidazol-1-ium iodide
PubChem CID10436839
Molecular FormulaC27H45IN2
Molecular Weight524.58 g/mol
Exact Mass524.26
IUPAC Name1-benzyl-3-hexadecyl-2-methylimidazol-1-ium iodide
SMILESCCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1C.[I-]
InChIInChI=1S/C27H45N2.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28-23-24-29(26(28)2)25-27-20-17-16-18-21-27;/h16-18,20-21,23-24H,3-15,19,22,25H2,1-2H3;1H/q+1;/p-1
InChIKeyRVWOHCBHAGBLLT-UHFFFAOYSA-M
XLogP4.62
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 2378
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4-(Imidazol-1-ylmethyl)benzonitrile
CID 1236449
3-(1H-Imidazol-1-ylmethyl)aniline
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1-Benzyl-3-methylimidazolium Chloride
CID 10560335
Efetozole
CID 208911
1-(biphenyl-4-ylmethyl)-1H-imidazole
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CID 3021558
1-(4-chlorobenzyl)-1H-imidazole
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Dechloroclotrimazole
CID 618231

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-hexadecyl-2-methylimidazol-1-ium iodide?
The IUPAC name of 1-benzyl-3-hexadecyl-2-methylimidazol-1-ium iodide (CID 10436839) is 1-benzyl-3-hexadecyl-2-methylimidazol-1-ium iodide.
What is the SMILES notation for 1-benzyl-3-hexadecyl-2-methylimidazol-1-ium iodide?
The canonical SMILES for 1-benzyl-3-hexadecyl-2-methylimidazol-1-ium iodide is CCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1C.[I-].
What is the InChIKey of 1-benzyl-3-hexadecyl-2-methylimidazol-1-ium iodide?
The InChIKey is RVWOHCBHAGBLLT-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H45N2.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-28-23-24-29(26(28)2)25-27-20-17-16-18-21-27;/h16-18,20-21,23-24H,3-15,19,22,25H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-benzyl-3-hexadecyl-2-methylimidazol-1-ium iodide?
1-benzyl-3-hexadecyl-2-methylimidazol-1-ium iodide has a molecular weight of 524.58 g/mol, XLogP of 4.62, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-hexadecyl-2-methylimidazol-1-ium iodide is sourced from PubChem (CID 10436839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).