1-(3-ethenyldodecyl)pyridin-1-ium iodide

C19H32IN — CID 69119777

IUPAC1-(3-ethenyldodecyl)pyridin-1-ium iodide
SMILESC=CC(CCCCCCCCC)CC[n+]1ccccc1.[I-]
InChIInChI=1S/C19H32N.HI/c1-3-5-6-7-8-9-11-14-19(4-2)15-18-20-16-12-10-13-17-20;/h4,10,12-13,16-17,19H,2-3,5-9,11,14-15,18H2,1H3;1H/q+1;/p-1
InChIKeyMGPKYSBQLPSLGG-UHFFFAOYSA-M
MW401.38 g/mol
LogP2.31
Rot. Bonds12

About 1-(3-ethenyldodecyl)pyridin-1-ium iodide

1-(3-ethenyldodecyl)pyridin-1-ium iodide (PubChem CID 69119777) has the molecular formula C19H32IN and a molecular weight of 401.38 g/mol. Its IUPAC name is 1-(3-ethenyldodecyl)pyridin-1-ium iodide.

Molecular Properties

Compound Name1-(3-ethenyldodecyl)pyridin-1-ium iodide
PubChem CID69119777
Molecular FormulaC19H32IN
Molecular Weight401.38 g/mol
Exact Mass401.16
IUPAC Name1-(3-ethenyldodecyl)pyridin-1-ium iodide
SMILESC=CC(CCCCCCCCC)CC[n+]1ccccc1.[I-]
InChIInChI=1S/C19H32N.HI/c1-3-5-6-7-8-9-11-14-19(4-2)15-18-20-16-12-10-13-17-20;/h4,10,12-13,16-17,19H,2-3,5-9,11,14-15,18H2,1H3;1H/q+1;/p-1
InChIKeyMGPKYSBQLPSLGG-UHFFFAOYSA-M
XLogP2.31
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 52.31
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethenylhexadecyl)-1H-imidazol-3-ium
CID 170944129
10-ethenylnonadecane
CID 57244946
ethane;9-ethenylheptadecane;octane
CID 168985515
1-[(4S)-4-methylpentadecyl]pyridin-1-ium iodide
CID 44597377
1-tridecylpyridin-1-ium iodide
CID 71429526
1-dodecylpyridin-1-ium;iodide;dihydroiodide
CID 173462449
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-pyridin-1-ium-1-yldodecan-4-amine chloride
CID 90458315
1-pyridin-1-ium-1-yldodecane-3,5-diol bromide
CID 19880247
bis(1-octylpyridin-1-ium) dibromide
CID 159443545

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethenyldodecyl)pyridin-1-ium iodide?
The IUPAC name of 1-(3-ethenyldodecyl)pyridin-1-ium iodide (CID 69119777) is 1-(3-ethenyldodecyl)pyridin-1-ium iodide.
What is the SMILES notation for 1-(3-ethenyldodecyl)pyridin-1-ium iodide?
The canonical SMILES for 1-(3-ethenyldodecyl)pyridin-1-ium iodide is C=CC(CCCCCCCCC)CC[n+]1ccccc1.[I-].
What is the InChIKey of 1-(3-ethenyldodecyl)pyridin-1-ium iodide?
The InChIKey is MGPKYSBQLPSLGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32N.HI/c1-3-5-6-7-8-9-11-14-19(4-2)15-18-20-16-12-10-13-17-20;/h4,10,12-13,16-17,19H,2-3,5-9,11,14-15,18H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(3-ethenyldodecyl)pyridin-1-ium iodide?
1-(3-ethenyldodecyl)pyridin-1-ium iodide has a molecular weight of 401.38 g/mol, XLogP of 2.31, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethenyldodecyl)pyridin-1-ium iodide is sourced from PubChem (CID 69119777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).