1-[(4-ethoxyphenyl)methyl]-3-propan-2-ylpyridin-1-ium

C17H22NO+ — CID 22889737

IUPAC1-[(4-ethoxyphenyl)methyl]-3-propan-2-ylpyridin-1-ium
SMILESCCOc1ccc(C[n+]2cccc(C(C)C)c2)cc1
InChIInChI=1S/C17H22NO/c1-4-19-17-9-7-15(8-10-17)12-18-11-5-6-16(13-18)14(2)3/h5-11,13-14H,4,12H2,1-3H3/q+1
InChIKeyOKAOJRDQVTZVOS-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.54
Rot. Bonds5

About 1-[(4-ethoxyphenyl)methyl]-3-propan-2-ylpyridin-1-ium

1-[(4-ethoxyphenyl)methyl]-3-propan-2-ylpyridin-1-ium (PubChem CID 22889737) has the molecular formula C17H22NO+ and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-[(4-ethoxyphenyl)methyl]-3-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name1-[(4-ethoxyphenyl)methyl]-3-propan-2-ylpyridin-1-ium
PubChem CID22889737
Molecular FormulaC17H22NO+
Molecular Weight256.37 g/mol
Exact Mass256.17
IUPAC Name1-[(4-ethoxyphenyl)methyl]-3-propan-2-ylpyridin-1-ium
SMILESCCOc1ccc(C[n+]2cccc(C(C)C)c2)cc1
InChIInChI=1S/C17H22NO/c1-4-19-17-9-7-15(8-10-17)12-18-11-5-6-16(13-18)14(2)3/h5-11,13-14H,4,12H2,1-3H3/q+1
InChIKeyOKAOJRDQVTZVOS-UHFFFAOYSA-N
XLogP3.54
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(2,2-diphenylethoxy)phenyl]methyl]pyridin-1-ium-4-amine bromide
CID 70054968
1-[(4-ethoxyphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731722
N-[(4-ethoxyphenyl)methyl]-3-propan-2-ylaniline
CID 28545977
1-(2-bromopropyl)-4-ethoxybenzene
CID 82254885
1-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]methyl]pyridin-1-ium dibromide
CID 3036637
(1S)-N-[(4-ethoxyphenyl)methyl]-1-phenylethanamine
CID 927372
1-ethoxy-4-(2-methyl-1-phenylpropyl)benzene
CID 58493580
1-ethyl-4-[(4-propan-2-ylphenyl)methoxy]benzene
CID 59709478
N-[(4-ethoxyphenyl)methyl]-2-methylpropan-1-amine
CID 961342
N-[1-(4-ethoxyphenyl)ethyl]-4-ethylaniline
CID 43093553
1-(4-ethoxyphenyl)butan-2-ol
CID 82161585
N-[(4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291298

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-propan-2-ylpyridin-1-ium?
The IUPAC name of 1-[(4-ethoxyphenyl)methyl]-3-propan-2-ylpyridin-1-ium (CID 22889737) is 1-[(4-ethoxyphenyl)methyl]-3-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 1-[(4-ethoxyphenyl)methyl]-3-propan-2-ylpyridin-1-ium?
The canonical SMILES for 1-[(4-ethoxyphenyl)methyl]-3-propan-2-ylpyridin-1-ium is CCOc1ccc(C[n+]2cccc(C(C)C)c2)cc1.
What is the InChIKey of 1-[(4-ethoxyphenyl)methyl]-3-propan-2-ylpyridin-1-ium?
The InChIKey is OKAOJRDQVTZVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO/c1-4-19-17-9-7-15(8-10-17)12-18-11-5-6-16(13-18)14(2)3/h5-11,13-14H,4,12H2,1-3H3/q+1.
What are the key properties of 1-[(4-ethoxyphenyl)methyl]-3-propan-2-ylpyridin-1-ium?
1-[(4-ethoxyphenyl)methyl]-3-propan-2-ylpyridin-1-ium has a molecular weight of 256.37 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxyphenyl)methyl]-3-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 22889737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).