1-(1-iodohexyl)-4-methylpyridin-1-ium

C12H19IN+ — CID 69343172

IUPAC1-(1-iodohexyl)-4-methylpyridin-1-ium
SMILESCCCCCC(I)[n+]1ccc(C)cc1
InChIInChI=1S/C12H19IN/c1-3-4-5-6-12(13)14-9-7-11(2)8-10-14/h7-10,12H,3-6H2,1-2H3/q+1
InChIKeyXWBGDPYDINXISS-UHFFFAOYSA-N
MW304.19 g/mol
LogP3.80
Rot. Bonds5

About 1-(1-iodohexyl)-4-methylpyridin-1-ium

1-(1-iodohexyl)-4-methylpyridin-1-ium (PubChem CID 69343172) has the molecular formula C12H19IN+ and a molecular weight of 304.19 g/mol. Its IUPAC name is 1-(1-iodohexyl)-4-methylpyridin-1-ium.

Molecular Properties

Compound Name1-(1-iodohexyl)-4-methylpyridin-1-ium
PubChem CID69343172
Molecular FormulaC12H19IN+
Molecular Weight304.19 g/mol
Exact Mass304.06
IUPAC Name1-(1-iodohexyl)-4-methylpyridin-1-ium
SMILESCCCCCC(I)[n+]1ccc(C)cc1
InChIInChI=1S/C12H19IN/c1-3-4-5-6-12(13)14-9-7-11(2)8-10-14/h7-10,12H,3-6H2,1-2H3/q+1
InChIKeyXWBGDPYDINXISS-UHFFFAOYSA-N
XLogP3.80
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(1-iodohexyl)-N,N-dimethylpyridin-1-ium-4-amine
CID 87431743
4-methyl-1-octan-2-ylpyridin-1-ium
CID 152614919
1-(1-iodohexadecyl)pyridin-1-ium
CID 69125350
N-[1-[10-(4-acetamidopyridin-1-ium-1-yl)-1,10-diiododecyl]pyridin-1-ium-4-yl]acetamide
CID 57197205
1-methyl-4-undecan-6-ylbenzene
CID 54207407
octane;octan-2-ol;bis(1,4-xylene)
CID 161441445
butane;3-methyloctane;1,4-xylene
CID 144940276
formaldehyde;hexane;1,4-xylene
CID 143308406
1-(1-chloroheptyl)-4-methylbenzene
CID 114753474
1-(1-bromooctyl)-4-methylbenzene
CID 63437569
4-methyl-1-nonylpyridin-1-ium hexafluorophosphate
CID 158312080
dodecyl-tris(4-methylphenyl)phosphanium
CID 22556424

Frequently Asked Questions

What is the IUPAC name of 1-(1-iodohexyl)-4-methylpyridin-1-ium?
The IUPAC name of 1-(1-iodohexyl)-4-methylpyridin-1-ium (CID 69343172) is 1-(1-iodohexyl)-4-methylpyridin-1-ium.
What is the SMILES notation for 1-(1-iodohexyl)-4-methylpyridin-1-ium?
The canonical SMILES for 1-(1-iodohexyl)-4-methylpyridin-1-ium is CCCCCC(I)[n+]1ccc(C)cc1.
What is the InChIKey of 1-(1-iodohexyl)-4-methylpyridin-1-ium?
The InChIKey is XWBGDPYDINXISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN/c1-3-4-5-6-12(13)14-9-7-11(2)8-10-14/h7-10,12H,3-6H2,1-2H3/q+1.
What are the key properties of 1-(1-iodohexyl)-4-methylpyridin-1-ium?
1-(1-iodohexyl)-4-methylpyridin-1-ium has a molecular weight of 304.19 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-iodohexyl)-4-methylpyridin-1-ium is sourced from PubChem (CID 69343172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).