4-methyl-1-[(2E)-3-phenylpenta-2,4-dienyl]pyridin-1-ium

C17H18N+ — CID 101061760

IUPAC4-methyl-1-[(2E)-3-phenylpenta-2,4-dienyl]pyridin-1-ium
SMILESC=C/C(=C\C[n+]1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C17H18N/c1-3-16(17-7-5-4-6-8-17)11-14-18-12-9-15(2)10-13-18/h3-13H,1,14H2,2H3/q+1/b16-11+
InChIKeyAOWWNESPZSDEKQ-LFIBNONCSA-N
MW236.34 g/mol
LogP3.55
Rot. Bonds4

About 4-methyl-1-[(2E)-3-phenylpenta-2,4-dienyl]pyridin-1-ium

4-methyl-1-[(2E)-3-phenylpenta-2,4-dienyl]pyridin-1-ium (PubChem CID 101061760) has the molecular formula C17H18N+ and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-methyl-1-[(2E)-3-phenylpenta-2,4-dienyl]pyridin-1-ium.

Molecular Properties

Compound Name4-methyl-1-[(2E)-3-phenylpenta-2,4-dienyl]pyridin-1-ium
PubChem CID101061760
Molecular FormulaC17H18N+
Molecular Weight236.34 g/mol
Exact Mass236.14
IUPAC Name4-methyl-1-[(2E)-3-phenylpenta-2,4-dienyl]pyridin-1-ium
SMILESC=C/C(=C\C[n+]1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C17H18N/c1-3-16(17-7-5-4-6-8-17)11-14-18-12-9-15(2)10-13-18/h3-13H,1,14H2,2H3/q+1/b16-11+
InChIKeyAOWWNESPZSDEKQ-LFIBNONCSA-N
XLogP3.55
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', '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-methyl-1-[(2E)-3-phenylpenta-2,4-dienyl]pyridin-1-ium?
The IUPAC name of 4-methyl-1-[(2E)-3-phenylpenta-2,4-dienyl]pyridin-1-ium (CID 101061760) is 4-methyl-1-[(2E)-3-phenylpenta-2,4-dienyl]pyridin-1-ium.
What is the SMILES notation for 4-methyl-1-[(2E)-3-phenylpenta-2,4-dienyl]pyridin-1-ium?
The canonical SMILES for 4-methyl-1-[(2E)-3-phenylpenta-2,4-dienyl]pyridin-1-ium is C=C/C(=C\C[n+]1ccc(C)cc1)c1ccccc1.
What is the InChIKey of 4-methyl-1-[(2E)-3-phenylpenta-2,4-dienyl]pyridin-1-ium?
The InChIKey is AOWWNESPZSDEKQ-LFIBNONCSA-N. The full InChI is InChI=1S/C17H18N/c1-3-16(17-7-5-4-6-8-17)11-14-18-12-9-15(2)10-13-18/h3-13H,1,14H2,2H3/q+1/b16-11+.
What are the key properties of 4-methyl-1-[(2E)-3-phenylpenta-2,4-dienyl]pyridin-1-ium?
4-methyl-1-[(2E)-3-phenylpenta-2,4-dienyl]pyridin-1-ium has a molecular weight of 236.34 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2E)-3-phenylpenta-2,4-dienyl]pyridin-1-ium is sourced from PubChem (CID 101061760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).