(E)-2-(1-ethylpyridin-1-ium-2-yl)-N,N-dimethylethenamine iodide

C11H17IN2 — CID 10852012

IUPAC(E)-2-(1-ethylpyridin-1-ium-2-yl)-N,N-dimethylethenamine iodide
SMILESCC[n+]1ccccc1/C=C/N(C)C.[I-]
InChIInChI=1S/C11H17N2.HI/c1-4-13-9-6-5-7-11(13)8-10-12(2)3;/h5-10H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyAGVSCWSUOKQBES-UHFFFAOYSA-M
MW304.18 g/mol
LogP-1.47
Rot. Bonds3

About (E)-2-(1-ethylpyridin-1-ium-2-yl)-N,N-dimethylethenamine iodide

(E)-2-(1-ethylpyridin-1-ium-2-yl)-N,N-dimethylethenamine iodide (PubChem CID 10852012) has the molecular formula C11H17IN2 and a molecular weight of 304.18 g/mol. Its IUPAC name is (E)-2-(1-ethylpyridin-1-ium-2-yl)-N,N-dimethylethenamine iodide.

Molecular Properties

Compound Name(E)-2-(1-ethylpyridin-1-ium-2-yl)-N,N-dimethylethenamine iodide
PubChem CID10852012
Molecular FormulaC11H17IN2
Molecular Weight304.18 g/mol
Exact Mass304.04
IUPAC Name(E)-2-(1-ethylpyridin-1-ium-2-yl)-N,N-dimethylethenamine iodide
SMILESCC[n+]1ccccc1/C=C/N(C)C.[I-]
InChIInChI=1S/C11H17N2.HI/c1-4-13-9-6-5-7-11(13)8-10-12(2)3;/h5-10H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyAGVSCWSUOKQBES-UHFFFAOYSA-M
XLogP-1.47
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 5-1.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 171157409
4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline
CID 6309969
N-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N'-dimethylbutane-1,4-diamine dichloride
CID 68819776
2-[4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline perchlorate
CID 140696499
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium iodide
CID 45049537
1-ethyl-2-[(E)-2-(1H-pyrrol-3-yl)ethenyl]pyridin-1-ium
CID 6140494
N'-[4-[(E)-2-(1-ethylpyridin-1-ium-2-yl)ethenyl]phenyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 143547026
4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N-methylaniline
CID 155451560
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium
CID 5105203
(E)-2-(1-ethylpyridin-1-ium-4-yl)-N,N-dimethylethenamine iodide
CID 10852014
2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[2-[2-[2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
CID 76595578
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline
CID 76595618

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1-ethylpyridin-1-ium-2-yl)-N,N-dimethylethenamine iodide?
The IUPAC name of (E)-2-(1-ethylpyridin-1-ium-2-yl)-N,N-dimethylethenamine iodide (CID 10852012) is (E)-2-(1-ethylpyridin-1-ium-2-yl)-N,N-dimethylethenamine iodide.
What is the SMILES notation for (E)-2-(1-ethylpyridin-1-ium-2-yl)-N,N-dimethylethenamine iodide?
The canonical SMILES for (E)-2-(1-ethylpyridin-1-ium-2-yl)-N,N-dimethylethenamine iodide is CC[n+]1ccccc1/C=C/N(C)C.[I-].
What is the InChIKey of (E)-2-(1-ethylpyridin-1-ium-2-yl)-N,N-dimethylethenamine iodide?
The InChIKey is AGVSCWSUOKQBES-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17N2.HI/c1-4-13-9-6-5-7-11(13)8-10-12(2)3;/h5-10H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (E)-2-(1-ethylpyridin-1-ium-2-yl)-N,N-dimethylethenamine iodide?
(E)-2-(1-ethylpyridin-1-ium-2-yl)-N,N-dimethylethenamine iodide has a molecular weight of 304.18 g/mol, XLogP of -1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1-ethylpyridin-1-ium-2-yl)-N,N-dimethylethenamine iodide is sourced from PubChem (CID 10852012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).