4-(9,9-dimethyldecyl)-1-methylpyridin-1-ium iodide

C18H32IN — CID 71337832

IUPAC4-(9,9-dimethyldecyl)-1-methylpyridin-1-ium iodide
SMILESC[n+]1ccc(CCCCCCCCC(C)(C)C)cc1.[I-]
InChIInChI=1S/C18H32N.HI/c1-18(2,3)14-10-8-6-5-7-9-11-17-12-15-19(4)16-13-17;/h12-13,15-16H,5-11,14H2,1-4H3;1H/q+1;/p-1
InChIKeyFEDRGQFVRCWNMC-UHFFFAOYSA-M
MW389.37 g/mol
LogP1.83
Rot. Bonds8

About 4-(9,9-dimethyldecyl)-1-methylpyridin-1-ium iodide

4-(9,9-dimethyldecyl)-1-methylpyridin-1-ium iodide (PubChem CID 71337832) has the molecular formula C18H32IN and a molecular weight of 389.37 g/mol. Its IUPAC name is 4-(9,9-dimethyldecyl)-1-methylpyridin-1-ium iodide.

Molecular Properties

Compound Name4-(9,9-dimethyldecyl)-1-methylpyridin-1-ium iodide
PubChem CID71337832
Molecular FormulaC18H32IN
Molecular Weight389.37 g/mol
Exact Mass389.16
IUPAC Name4-(9,9-dimethyldecyl)-1-methylpyridin-1-ium iodide
SMILESC[n+]1ccc(CCCCCCCCC(C)(C)C)cc1.[I-]
InChIInChI=1S/C18H32N.HI/c1-18(2,3)14-10-8-6-5-7-9-11-17-12-15-19(4)16-13-17;/h12-13,15-16H,5-11,14H2,1-4H3;1H/q+1;/p-1
InChIKeyFEDRGQFVRCWNMC-UHFFFAOYSA-M
XLogP1.83
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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4-(10,10-dimethylundecyl)-1,2-dimethylbenzene
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azane;3-(6,6-dimethylheptyl)thiophene
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2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)butanoic acid
CID 153418584
1-methyl-4-pent-4-enylpyridin-1-ium
CID 59152861
4-(4,4-dimethylpentyl)phenol
CID 20692467
2-[4-[4-(4,4-dimethylpentyl)phenyl]phenyl]ethanamine
CID 170059599
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CID 150041861

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethyldecyl)-1-methylpyridin-1-ium iodide?
The IUPAC name of 4-(9,9-dimethyldecyl)-1-methylpyridin-1-ium iodide (CID 71337832) is 4-(9,9-dimethyldecyl)-1-methylpyridin-1-ium iodide.
What is the SMILES notation for 4-(9,9-dimethyldecyl)-1-methylpyridin-1-ium iodide?
The canonical SMILES for 4-(9,9-dimethyldecyl)-1-methylpyridin-1-ium iodide is C[n+]1ccc(CCCCCCCCC(C)(C)C)cc1.[I-].
What is the InChIKey of 4-(9,9-dimethyldecyl)-1-methylpyridin-1-ium iodide?
The InChIKey is FEDRGQFVRCWNMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H32N.HI/c1-18(2,3)14-10-8-6-5-7-9-11-17-12-15-19(4)16-13-17;/h12-13,15-16H,5-11,14H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 4-(9,9-dimethyldecyl)-1-methylpyridin-1-ium iodide?
4-(9,9-dimethyldecyl)-1-methylpyridin-1-ium iodide has a molecular weight of 389.37 g/mol, XLogP of 1.83, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,9-dimethyldecyl)-1-methylpyridin-1-ium iodide is sourced from PubChem (CID 71337832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).