2,6-diethyl-4-phenyl-1-[(E)-prop-1-enyl]pyridin-1-ium

C18H22N+ — CID 24721157

IUPAC2,6-diethyl-4-phenyl-1-[(E)-prop-1-enyl]pyridin-1-ium
SMILESC/C=C/[n+]1c(CC)cc(-c2ccccc2)cc1CC
InChIInChI=1S/C18H22N/c1-4-12-19-17(5-2)13-16(14-18(19)6-3)15-10-8-7-9-11-15/h4,7-14H,5-6H2,1-3H3/q+1/b12-4+
InChIKeyQJFGOMRWOOXTGI-UUILKARUSA-N
MW252.38 g/mol
LogP4.26
Rot. Bonds4

About 2,6-diethyl-4-phenyl-1-[(E)-prop-1-enyl]pyridin-1-ium

2,6-diethyl-4-phenyl-1-[(E)-prop-1-enyl]pyridin-1-ium (PubChem CID 24721157) has the molecular formula C18H22N+ and a molecular weight of 252.38 g/mol. Its IUPAC name is 2,6-diethyl-4-phenyl-1-[(E)-prop-1-enyl]pyridin-1-ium.

Molecular Properties

Compound Name2,6-diethyl-4-phenyl-1-[(E)-prop-1-enyl]pyridin-1-ium
PubChem CID24721157
Molecular FormulaC18H22N+
Molecular Weight252.38 g/mol
Exact Mass252.17
IUPAC Name2,6-diethyl-4-phenyl-1-[(E)-prop-1-enyl]pyridin-1-ium
SMILESC/C=C/[n+]1c(CC)cc(-c2ccccc2)cc1CC
InChIInChI=1S/C18H22N/c1-4-12-19-17(5-2)13-16(14-18(19)6-3)15-10-8-7-9-11-15/h4,7-14H,5-6H2,1-3H3/q+1/b12-4+
InChIKeyQJFGOMRWOOXTGI-UUILKARUSA-N
XLogP4.26
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-diethylphenyl)-2,6-diethyl-4-phenylpyridin-1-ium
CID 177325143
1-(4-ethylphenyl)-3,5-diphenylbenzene
CID 123998830
benzene;1,1'-biphenyl;(E)-but-2-ene;ethane
CID 161147131
1-[(4-chlorophenyl)methyl]-2,6-diethyl-4-phenylpyridin-1-ium tetrafluoroborate
CID 2779794
ethane;1,3,5-triphenylbenzene
CID 142123051
2,6-diethyl-4-phenylpyrylium
CID 15193558
4,9,14,19,24-pentakis-phenylhexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(26),2(30),3,5,7(29),8,10,12(28),13,15,17,19,21(27),22,24-pentadecaene
CID 177480216
1,3,5-triphenylbenzene
CID 158331433
bicyclo[2.2.0]hexa-1,3,5-triene;ethylbenzene
CID 175075360
1,1'-biphenyl;ethylbenzene;naphthalene
CID 163537509
ethane;1-ethyl-4-phenylbenzene;methane
CID 142852812
acetylene;1-ethyl-4-phenylbenzene
CID 175126841

Frequently Asked Questions

What is the IUPAC name of 2,6-diethyl-4-phenyl-1-[(E)-prop-1-enyl]pyridin-1-ium?
The IUPAC name of 2,6-diethyl-4-phenyl-1-[(E)-prop-1-enyl]pyridin-1-ium (CID 24721157) is 2,6-diethyl-4-phenyl-1-[(E)-prop-1-enyl]pyridin-1-ium.
What is the SMILES notation for 2,6-diethyl-4-phenyl-1-[(E)-prop-1-enyl]pyridin-1-ium?
The canonical SMILES for 2,6-diethyl-4-phenyl-1-[(E)-prop-1-enyl]pyridin-1-ium is C/C=C/[n+]1c(CC)cc(-c2ccccc2)cc1CC.
What is the InChIKey of 2,6-diethyl-4-phenyl-1-[(E)-prop-1-enyl]pyridin-1-ium?
The InChIKey is QJFGOMRWOOXTGI-UUILKARUSA-N. The full InChI is InChI=1S/C18H22N/c1-4-12-19-17(5-2)13-16(14-18(19)6-3)15-10-8-7-9-11-15/h4,7-14H,5-6H2,1-3H3/q+1/b12-4+.
What are the key properties of 2,6-diethyl-4-phenyl-1-[(E)-prop-1-enyl]pyridin-1-ium?
2,6-diethyl-4-phenyl-1-[(E)-prop-1-enyl]pyridin-1-ium has a molecular weight of 252.38 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethyl-4-phenyl-1-[(E)-prop-1-enyl]pyridin-1-ium is sourced from PubChem (CID 24721157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).