4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide

C21H29IN2 — CID 2824730

IUPAC4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
SMILESCCCCCC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1.[I-]
InChIInChI=1S/C21H29N2.HI/c1-4-5-6-8-17-23-18-9-7-10-21(23)16-13-19-11-14-20(15-12-19)22(2)3;/h7,9-16,18H,4-6,8,17H2,1-3H3;1H/q+1;/p-1
InChIKeyGBNFRPGQBKCOMN-UHFFFAOYSA-M
MW436.38 g/mol
LogP1.79
Rot. Bonds8

About 4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide

4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide (PubChem CID 2824730) has the molecular formula C21H29IN2 and a molecular weight of 436.38 g/mol. Its IUPAC name is 4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide.

Molecular Properties

Compound Name4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
PubChem CID2824730
Molecular FormulaC21H29IN2
Molecular Weight436.38 g/mol
Exact Mass436.14
IUPAC Name4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
SMILESCCCCCC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1.[I-]
InChIInChI=1S/C21H29N2.HI/c1-4-5-6-8-17-23-18-9-7-10-21(23)16-13-19-11-14-20(15-12-19)22(2)3;/h7,9-16,18H,4-6,8,17H2,1-3H3;1H/q+1;/p-1
InChIKeyGBNFRPGQBKCOMN-UHFFFAOYSA-M
XLogP1.79
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline
CID 5123421
4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 69329119
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 171157409
1-hexyl-2-[2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium iodide
CID 53396732
4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 4166459
N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
CID 177488015
4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 15250423
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847
4-[(E)-2-[2-[2-[4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyldisulfanyl]ethyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 89457613
1-hexyl-2-[2-(4-piperidin-1-ylphenyl)ethenyl]pyridin-1-ium bromide
CID 70455196
4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline
CID 6309969
4-[(E)-2-[1-[2-(4-aminophenoxy)ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 177479244

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
The IUPAC name of 4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide (CID 2824730) is 4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide.
What is the SMILES notation for 4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
The canonical SMILES for 4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide is CCCCCC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1.[I-].
What is the InChIKey of 4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
The InChIKey is GBNFRPGQBKCOMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H29N2.HI/c1-4-5-6-8-17-23-18-9-7-10-21(23)16-13-19-11-14-20(15-12-19)22(2)3;/h7,9-16,18H,4-6,8,17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?
4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide has a molecular weight of 436.38 g/mol, XLogP of 1.79, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide is sourced from PubChem (CID 2824730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).