1,3-didecyl-2-methylimidazol-1-ium iodide

C24H47IN2 — CID 140989059

IUPAC1,3-didecyl-2-methylimidazol-1-ium iodide
SMILESCCCCCCCCCCn1cc[n+](CCCCCCCCCC)c1C.[I-]
InChIInChI=1S/C24H47N2.HI/c1-4-6-8-10-12-14-16-18-20-25-22-23-26(24(25)3)21-19-17-15-13-11-9-7-5-2;/h22-23H,4-21H2,1-3H3;1H/q+1;/p-1
InChIKeyRJRXRZCVQCIPHU-UHFFFAOYSA-M
MW490.56 g/mol
LogP4.37
Rot. Bonds18

About 1,3-didecyl-2-methylimidazol-1-ium iodide

1,3-didecyl-2-methylimidazol-1-ium iodide (PubChem CID 140989059) has the molecular formula C24H47IN2 and a molecular weight of 490.56 g/mol. Its IUPAC name is 1,3-didecyl-2-methylimidazol-1-ium iodide.

Molecular Properties

Compound Name1,3-didecyl-2-methylimidazol-1-ium iodide
PubChem CID140989059
Molecular FormulaC24H47IN2
Molecular Weight490.56 g/mol
Exact Mass490.28
IUPAC Name1,3-didecyl-2-methylimidazol-1-ium iodide
SMILESCCCCCCCCCCn1cc[n+](CCCCCCCCCC)c1C.[I-]
InChIInChI=1S/C24H47N2.HI/c1-4-6-8-10-12-14-16-18-20-25-22-23-26(24(25)3)21-19-17-15-13-11-9-7-5-2;/h22-23H,4-21H2,1-3H3;1H/q+1;/p-1
InChIKeyRJRXRZCVQCIPHU-UHFFFAOYSA-M
XLogP4.37
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.37
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

1-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
CID 87811515
2-methyl-1-pentadecyl-3-pentylimidazol-3-ium
CID 87808754
1-hexadecyl-2-methyl-3-undecylimidazol-3-ium
CID 87808265
1-decyl-2-methyl-3-undecylimidazol-3-ium
CID 87809512
1-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241
1-decyl-2-methyl-3-octylimidazol-1-ium
CID 87807208
2-methyl-1-nonadecyl-3-tetradecylimidazol-1-ium
CID 87896798
1-heptadecyl-3-hexadecyl-2-methylimidazol-1-ium
CID 87809654
1-butyl-3-dodecyl-2-methylimidazol-3-ium
CID 87805298
1-butyl-2-methyl-3-pentadecylimidazol-3-ium
CID 87809259

Frequently Asked Questions

What is the IUPAC name of 1,3-didecyl-2-methylimidazol-1-ium iodide?
The IUPAC name of 1,3-didecyl-2-methylimidazol-1-ium iodide (CID 140989059) is 1,3-didecyl-2-methylimidazol-1-ium iodide.
What is the SMILES notation for 1,3-didecyl-2-methylimidazol-1-ium iodide?
The canonical SMILES for 1,3-didecyl-2-methylimidazol-1-ium iodide is CCCCCCCCCCn1cc[n+](CCCCCCCCCC)c1C.[I-].
What is the InChIKey of 1,3-didecyl-2-methylimidazol-1-ium iodide?
The InChIKey is RJRXRZCVQCIPHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H47N2.HI/c1-4-6-8-10-12-14-16-18-20-25-22-23-26(24(25)3)21-19-17-15-13-11-9-7-5-2;/h22-23H,4-21H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,3-didecyl-2-methylimidazol-1-ium iodide?
1,3-didecyl-2-methylimidazol-1-ium iodide has a molecular weight of 490.56 g/mol, XLogP of 4.37, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-didecyl-2-methylimidazol-1-ium iodide is sourced from PubChem (CID 140989059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).