1-(2-ethylhexoxy)-4-phenyl-3,4-dihydropyridin-1-ium

C19H28NO+ — CID 89298510

IUPAC1-(2-ethylhexoxy)-4-phenyl-3,4-dihydropyridin-1-ium
SMILESCCCCC(CC)CO[N+]1=CCC(c2ccccc2)C=C1
InChIInChI=1S/C19H28NO/c1-3-5-9-17(4-2)16-21-20-14-12-19(13-15-20)18-10-7-6-8-11-18/h6-8,10-12,14-15,17,19H,3-5,9,13,16H2,1-2H3/q+1
InChIKeyPQUQIFMSACYDNP-UHFFFAOYSA-N
MW286.44 g/mol
LogP4.92
Rot. Bonds8

About 1-(2-ethylhexoxy)-4-phenyl-3,4-dihydropyridin-1-ium

1-(2-ethylhexoxy)-4-phenyl-3,4-dihydropyridin-1-ium (PubChem CID 89298510) has the molecular formula C19H28NO+ and a molecular weight of 286.44 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)-4-phenyl-3,4-dihydropyridin-1-ium.

Molecular Properties

Compound Name1-(2-ethylhexoxy)-4-phenyl-3,4-dihydropyridin-1-ium
PubChem CID89298510
Molecular FormulaC19H28NO+
Molecular Weight286.44 g/mol
Exact Mass286.22
IUPAC Name1-(2-ethylhexoxy)-4-phenyl-3,4-dihydropyridin-1-ium
SMILESCCCCC(CC)CO[N+]1=CCC(c2ccccc2)C=C1
InChIInChI=1S/C19H28NO/c1-3-5-9-17(4-2)16-21-20-14-12-19(13-15-20)18-10-7-6-8-11-18/h6-8,10-12,14-15,17,19H,3-5,9,13,16H2,1-2H3/q+1
InChIKeyPQUQIFMSACYDNP-UHFFFAOYSA-N
XLogP4.92
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.92
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexoxy)-4-phenyl-3,4-dihydropyridin-1-ium?
The IUPAC name of 1-(2-ethylhexoxy)-4-phenyl-3,4-dihydropyridin-1-ium (CID 89298510) is 1-(2-ethylhexoxy)-4-phenyl-3,4-dihydropyridin-1-ium.
What is the SMILES notation for 1-(2-ethylhexoxy)-4-phenyl-3,4-dihydropyridin-1-ium?
The canonical SMILES for 1-(2-ethylhexoxy)-4-phenyl-3,4-dihydropyridin-1-ium is CCCCC(CC)CO[N+]1=CCC(c2ccccc2)C=C1.
What is the InChIKey of 1-(2-ethylhexoxy)-4-phenyl-3,4-dihydropyridin-1-ium?
The InChIKey is PQUQIFMSACYDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NO/c1-3-5-9-17(4-2)16-21-20-14-12-19(13-15-20)18-10-7-6-8-11-18/h6-8,10-12,14-15,17,19H,3-5,9,13,16H2,1-2H3/q+1.
What are the key properties of 1-(2-ethylhexoxy)-4-phenyl-3,4-dihydropyridin-1-ium?
1-(2-ethylhexoxy)-4-phenyl-3,4-dihydropyridin-1-ium has a molecular weight of 286.44 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)-4-phenyl-3,4-dihydropyridin-1-ium is sourced from PubChem (CID 89298510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).