4-ethyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium iodide

C16H20INO — CID 157324121

IUPAC4-ethyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium iodide
SMILESCCc1cc[n+](CCOc2cccc(C)c2)cc1.[I-]
InChIInChI=1S/C16H20NO.HI/c1-3-15-7-9-17(10-8-15)11-12-18-16-6-4-5-14(2)13-16;/h4-10,13H,3,11-12H2,1-2H3;1H/q+1;/p-1
InChIKeyBJNOUPFCTZHLBI-UHFFFAOYSA-M
MW369.25 g/mol
LogP-0.07
Rot. Bonds5

About 4-ethyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium iodide

4-ethyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium iodide (PubChem CID 157324121) has the molecular formula C16H20INO and a molecular weight of 369.25 g/mol. Its IUPAC name is 4-ethyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium iodide.

Molecular Properties

Compound Name4-ethyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium iodide
PubChem CID157324121
Molecular FormulaC16H20INO
Molecular Weight369.25 g/mol
Exact Mass369.06
IUPAC Name4-ethyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium iodide
SMILESCCc1cc[n+](CCOc2cccc(C)c2)cc1.[I-]
InChIInChI=1S/C16H20NO.HI/c1-3-15-7-9-17(10-8-15)11-12-18-16-6-4-5-14(2)13-16;/h4-10,13H,3,11-12H2,1-2H3;1H/q+1;/p-1
InChIKeyBJNOUPFCTZHLBI-UHFFFAOYSA-M
XLogP-0.07
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
2-methyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium
CID 21333712
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
2-[1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium-3-yl]acetic acid
CID 21333656
1-methyl-3-pentadecoxybenzene
CID 154641822
1-ethyl-4-(3-methylphenoxy)benzene
CID 54200256
1-ethoxy-3-[3-(3-methylphenoxy)propoxy]benzene
CID 2284499
trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
CID 160571786
1-hexadecoxy-3-methylbenzene
CID 154641790
4-methyl-1-[2-(3-methylphenoxy)ethyl]quinolin-1-ium iodide
CID 159138090
1-(3-iodopropoxy)-3-methylbenzene
CID 64788353
methyl-[2-(3-methylphenoxy)ethyl]azanium
CID 7131761

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium iodide?
The IUPAC name of 4-ethyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium iodide (CID 157324121) is 4-ethyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium iodide.
What is the SMILES notation for 4-ethyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium iodide?
The canonical SMILES for 4-ethyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium iodide is CCc1cc[n+](CCOc2cccc(C)c2)cc1.[I-].
What is the InChIKey of 4-ethyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium iodide?
The InChIKey is BJNOUPFCTZHLBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20NO.HI/c1-3-15-7-9-17(10-8-15)11-12-18-16-6-4-5-14(2)13-16;/h4-10,13H,3,11-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-ethyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium iodide?
4-ethyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium iodide has a molecular weight of 369.25 g/mol, XLogP of -0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium iodide is sourced from PubChem (CID 157324121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).