1-(2-ethylhexoxy)-4-(4-methoxyphenoxy)pyridin-1-ium

C20H28NO3+ — CID 58571752

IUPAC1-(2-ethylhexoxy)-4-(4-methoxyphenoxy)pyridin-1-ium
SMILESCCCCC(CC)CO[n+]1ccc(Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C20H28NO3/c1-4-6-7-17(5-2)16-23-21-14-12-20(13-15-21)24-19-10-8-18(22-3)9-11-19/h8-15,17H,4-7,16H2,1-3H3/q+1
InChIKeyMUSQLTPJEYPCSC-UHFFFAOYSA-N
MW330.45 g/mol
LogP4.42
Rot. Bonds10

About 1-(2-ethylhexoxy)-4-(4-methoxyphenoxy)pyridin-1-ium

1-(2-ethylhexoxy)-4-(4-methoxyphenoxy)pyridin-1-ium (PubChem CID 58571752) has the molecular formula C20H28NO3+ and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)-4-(4-methoxyphenoxy)pyridin-1-ium.

Molecular Properties

Compound Name1-(2-ethylhexoxy)-4-(4-methoxyphenoxy)pyridin-1-ium
PubChem CID58571752
Molecular FormulaC20H28NO3+
Molecular Weight330.45 g/mol
Exact Mass330.21
IUPAC Name1-(2-ethylhexoxy)-4-(4-methoxyphenoxy)pyridin-1-ium
SMILESCCCCC(CC)CO[n+]1ccc(Oc2ccc(OC)cc2)cc1
InChIInChI=1S/C20H28NO3/c1-4-6-7-17(5-2)16-23-21-14-12-20(13-15-21)24-19-10-8-18(22-3)9-11-19/h8-15,17H,4-7,16H2,1-3H3/q+1
InChIKeyMUSQLTPJEYPCSC-UHFFFAOYSA-N
XLogP4.42
TPSA31.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
bis(2-ethylhexyl) 2-(4-methoxyphenyl)propanedioate
CID 57424016
2-ethylhexyl 3-hydroxy-2-(4-methoxyphenyl)propanoate
CID 66702251
2-ethylhexyl 3-(4-methoxyphenyl)-2-methylpropanoate
CID 163607999
[[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]methylideneamino]thiourea
CID 76833718
1-(2-ethylhexoxy)benzo[h]quinolin-1-ium
CID 59705415
4-ethyl-2-[(4-methoxyphenyl)methyl]octan-1-ol
CID 66058427
1-(5-ethylnonan-2-yloxymethyl)-4-methoxybenzene
CID 123645301
2-[(4-methoxyphenyl)methyl]-N-methylhexan-1-amine
CID 55083396
1-methoxy-4-nonan-5-ylbenzene
CID 14937032
1-methoxy-4-(2-methylheptan-3-yl)benzene
CID 54213021
N-[3-(2-ethylhexoxy)propyl]-4-methoxybenzenesulfonamide
CID 3432090

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexoxy)-4-(4-methoxyphenoxy)pyridin-1-ium?
The IUPAC name of 1-(2-ethylhexoxy)-4-(4-methoxyphenoxy)pyridin-1-ium (CID 58571752) is 1-(2-ethylhexoxy)-4-(4-methoxyphenoxy)pyridin-1-ium.
What is the SMILES notation for 1-(2-ethylhexoxy)-4-(4-methoxyphenoxy)pyridin-1-ium?
The canonical SMILES for 1-(2-ethylhexoxy)-4-(4-methoxyphenoxy)pyridin-1-ium is CCCCC(CC)CO[n+]1ccc(Oc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-(2-ethylhexoxy)-4-(4-methoxyphenoxy)pyridin-1-ium?
The InChIKey is MUSQLTPJEYPCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28NO3/c1-4-6-7-17(5-2)16-23-21-14-12-20(13-15-21)24-19-10-8-18(22-3)9-11-19/h8-15,17H,4-7,16H2,1-3H3/q+1.
What are the key properties of 1-(2-ethylhexoxy)-4-(4-methoxyphenoxy)pyridin-1-ium?
1-(2-ethylhexoxy)-4-(4-methoxyphenoxy)pyridin-1-ium has a molecular weight of 330.45 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)-4-(4-methoxyphenoxy)pyridin-1-ium is sourced from PubChem (CID 58571752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).