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

C19H20INO — CID 159138090

IUPAC4-methyl-1-[2-(3-methylphenoxy)ethyl]quinolin-1-ium iodide
SMILESCc1cccc(OCC[n+]2ccc(C)c3ccccc32)c1.[I-]
InChIInChI=1S/C19H20NO.HI/c1-15-6-5-7-17(14-15)21-13-12-20-11-10-16(2)18-8-3-4-9-19(18)20;/h3-11,14H,12-13H2,1-2H3;1H/q+1;/p-1
InChIKeyOTPARZYXCLUDMN-UHFFFAOYSA-M
MW405.28 g/mol
LogP0.83
Rot. Bonds4

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

4-methyl-1-[2-(3-methylphenoxy)ethyl]quinolin-1-ium iodide (PubChem CID 159138090) has the molecular formula C19H20INO and a molecular weight of 405.28 g/mol. Its IUPAC name is 4-methyl-1-[2-(3-methylphenoxy)ethyl]quinolin-1-ium iodide.

Molecular Properties

Compound Name4-methyl-1-[2-(3-methylphenoxy)ethyl]quinolin-1-ium iodide
PubChem CID159138090
Molecular FormulaC19H20INO
Molecular Weight405.28 g/mol
Exact Mass405.06
IUPAC Name4-methyl-1-[2-(3-methylphenoxy)ethyl]quinolin-1-ium iodide
SMILESCc1cccc(OCC[n+]2ccc(C)c3ccccc32)c1.[I-]
InChIInChI=1S/C19H20NO.HI/c1-15-6-5-7-17(14-15)21-13-12-20-11-10-16(2)18-8-3-4-9-19(18)20;/h3-11,14H,12-13H2,1-2H3;1H/q+1;/p-1
InChIKeyOTPARZYXCLUDMN-UHFFFAOYSA-M
XLogP0.83
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 50.83
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-[2-(3-methylphenoxy)ethyl]benzo[h]quinolin-1-ium
CID 21333848
2-methyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium
CID 21333712
4-methyl-1-[4-(4-methylquinolin-1-ium-1-yl)butyl]quinolin-1-ium
CID 3093348
4-ethyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium iodide
CID 157324121
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
CID 160571786
1-(3-iodopropoxy)-3-methylbenzene
CID 64788353
1-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzene
CID 14047829
1-methyl-3-pentadecoxybenzene
CID 154641822
methyl-[2-(3-methylphenoxy)ethyl]azanium
CID 7131761
1-ethoxy-3-[3-(3-methylphenoxy)propoxy]benzene
CID 2284499

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(3-methylphenoxy)ethyl]quinolin-1-ium iodide?
The IUPAC name of 4-methyl-1-[2-(3-methylphenoxy)ethyl]quinolin-1-ium iodide (CID 159138090) is 4-methyl-1-[2-(3-methylphenoxy)ethyl]quinolin-1-ium iodide.
What is the SMILES notation for 4-methyl-1-[2-(3-methylphenoxy)ethyl]quinolin-1-ium iodide?
The canonical SMILES for 4-methyl-1-[2-(3-methylphenoxy)ethyl]quinolin-1-ium iodide is Cc1cccc(OCC[n+]2ccc(C)c3ccccc32)c1.[I-].
What is the InChIKey of 4-methyl-1-[2-(3-methylphenoxy)ethyl]quinolin-1-ium iodide?
The InChIKey is OTPARZYXCLUDMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20NO.HI/c1-15-6-5-7-17(14-15)21-13-12-20-11-10-16(2)18-8-3-4-9-19(18)20;/h3-11,14H,12-13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-methyl-1-[2-(3-methylphenoxy)ethyl]quinolin-1-ium iodide?
4-methyl-1-[2-(3-methylphenoxy)ethyl]quinolin-1-ium iodide has a molecular weight of 405.28 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(3-methylphenoxy)ethyl]quinolin-1-ium iodide is sourced from PubChem (CID 159138090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).