4-phenyl-1-prop-2-enylpyridin-1-ium;1,4-xylene

C22H24N+ — CID 90739457

IUPAC4-phenyl-1-prop-2-enylpyridin-1-ium;1,4-xylene
SMILESC=CC[n+]1ccc(-c2ccccc2)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C14H14N.C8H10/c1-2-10-15-11-8-14(9-12-15)13-6-4-3-5-7-13;1-7-3-5-8(2)6-4-7/h2-9,11-12H,1,10H2;3-6H,1-2H3/q+1;
InChIKeyWFBISTLIZPSVFI-UHFFFAOYSA-N
MW302.44 g/mol
LogP5.13
Rot. Bonds3

About 4-phenyl-1-prop-2-enylpyridin-1-ium;1,4-xylene

4-phenyl-1-prop-2-enylpyridin-1-ium;1,4-xylene (PubChem CID 90739457) has the molecular formula C22H24N+ and a molecular weight of 302.44 g/mol. Its IUPAC name is 4-phenyl-1-prop-2-enylpyridin-1-ium;1,4-xylene.

Molecular Properties

Compound Name4-phenyl-1-prop-2-enylpyridin-1-ium;1,4-xylene
PubChem CID90739457
Molecular FormulaC22H24N+
Molecular Weight302.44 g/mol
Exact Mass302.19
IUPAC Name4-phenyl-1-prop-2-enylpyridin-1-ium;1,4-xylene
SMILESC=CC[n+]1ccc(-c2ccccc2)cc1.Cc1ccc(C)cc1
InChIInChI=1S/C14H14N.C8H10/c1-2-10-15-11-8-14(9-12-15)13-6-4-3-5-7-13;1-7-3-5-8(2)6-4-7/h2-9,11-12H,1,10H2;3-6H,1-2H3/q+1;
InChIKeyWFBISTLIZPSVFI-UHFFFAOYSA-N
XLogP5.13
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.44
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-prop-2-enylpyridin-1-ium;1,4-xylene?
The IUPAC name of 4-phenyl-1-prop-2-enylpyridin-1-ium;1,4-xylene (CID 90739457) is 4-phenyl-1-prop-2-enylpyridin-1-ium;1,4-xylene.
What is the SMILES notation for 4-phenyl-1-prop-2-enylpyridin-1-ium;1,4-xylene?
The canonical SMILES for 4-phenyl-1-prop-2-enylpyridin-1-ium;1,4-xylene is C=CC[n+]1ccc(-c2ccccc2)cc1.Cc1ccc(C)cc1.
What is the InChIKey of 4-phenyl-1-prop-2-enylpyridin-1-ium;1,4-xylene?
The InChIKey is WFBISTLIZPSVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N.C8H10/c1-2-10-15-11-8-14(9-12-15)13-6-4-3-5-7-13;1-7-3-5-8(2)6-4-7/h2-9,11-12H,1,10H2;3-6H,1-2H3/q+1;.
What are the key properties of 4-phenyl-1-prop-2-enylpyridin-1-ium;1,4-xylene?
4-phenyl-1-prop-2-enylpyridin-1-ium;1,4-xylene has a molecular weight of 302.44 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-prop-2-enylpyridin-1-ium;1,4-xylene is sourced from PubChem (CID 90739457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).