1-(1-iodohexadecyl)pyridin-1-ium

C21H37IN+ — CID 69125350

IUPAC1-(1-iodohexadecyl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCCC(I)[n+]1ccccc1
InChIInChI=1S/C21H37IN/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(22)23-19-16-14-17-20-23/h14,16-17,19-21H,2-13,15,18H2,1H3/q+1
InChIKeyNGHMVNAZYWHEAH-UHFFFAOYSA-N
MW430.44 g/mol
LogP7.39
Rot. Bonds15

About 1-(1-iodohexadecyl)pyridin-1-ium

1-(1-iodohexadecyl)pyridin-1-ium (PubChem CID 69125350) has the molecular formula C21H37IN+ and a molecular weight of 430.44 g/mol. Its IUPAC name is 1-(1-iodohexadecyl)pyridin-1-ium.

Molecular Properties

Compound Name1-(1-iodohexadecyl)pyridin-1-ium
PubChem CID69125350
Molecular FormulaC21H37IN+
Molecular Weight430.44 g/mol
Exact Mass430.20
IUPAC Name1-(1-iodohexadecyl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCCC(I)[n+]1ccccc1
InChIInChI=1S/C21H37IN/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(22)23-19-16-14-17-20-23/h14,16-17,19-21H,2-13,15,18H2,1H3/q+1
InChIKeyNGHMVNAZYWHEAH-UHFFFAOYSA-N
XLogP7.39
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.44
LogP ≤ 57.39
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-iodobutyl)pyridin-1-ium
CID 70023007
1-heptacosan-13-ylpyridin-1-ium
CID 69395893
1-tetracosan-8-ylpyridin-1-ium
CID 69387406
1-tricosan-6-ylpyridin-1-ium
CID 69386357
1-octacosan-13-ylpyridin-1-ium
CID 69393150
1-(1-iodohexyl)-4-methylpyridin-1-ium
CID 69343172
azane;1-octadecan-9-ylpyridin-1-ium;chloride
CID 173073424
1-(1-iodohexyl)-N,N-dimethylpyridin-1-ium-4-amine
CID 87431743
2-pyridin-1-ium-1-ylhenicosanoic acid
CID 87850387
6-iodododecane
CID 19090932
7-iodotetradecane
CID 87229248
1-pyridin-1-ium-1-yldodecan-4-amine chloride
CID 90458315

Frequently Asked Questions

What is the IUPAC name of 1-(1-iodohexadecyl)pyridin-1-ium?
The IUPAC name of 1-(1-iodohexadecyl)pyridin-1-ium (CID 69125350) is 1-(1-iodohexadecyl)pyridin-1-ium.
What is the SMILES notation for 1-(1-iodohexadecyl)pyridin-1-ium?
The canonical SMILES for 1-(1-iodohexadecyl)pyridin-1-ium is CCCCCCCCCCCCCCCC(I)[n+]1ccccc1.
What is the InChIKey of 1-(1-iodohexadecyl)pyridin-1-ium?
The InChIKey is NGHMVNAZYWHEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37IN/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21(22)23-19-16-14-17-20-23/h14,16-17,19-21H,2-13,15,18H2,1H3/q+1.
What are the key properties of 1-(1-iodohexadecyl)pyridin-1-ium?
1-(1-iodohexadecyl)pyridin-1-ium has a molecular weight of 430.44 g/mol, XLogP of 7.39, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-iodohexadecyl)pyridin-1-ium is sourced from PubChem (CID 69125350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).