1-methyl-2-[(1Z)-3-phenylbuta-1,3-dienyl]pyridin-1-ium

C16H16N+ — CID 92529986

IUPAC1-methyl-2-[(1Z)-3-phenylbuta-1,3-dienyl]pyridin-1-ium
SMILESC=C(/C=C\c1cccc[n+]1C)c1ccccc1
InChIInChI=1S/C16H16N/c1-14(15-8-4-3-5-9-15)11-12-16-10-6-7-13-17(16)2/h3-13H,1H2,2H3/q+1/b12-11-
InChIKeyLBTHXMGPBSEZPB-QXMHVHEDSA-N
MW222.31 g/mol
LogP3.24
Rot. Bonds3

About 1-methyl-2-[(1Z)-3-phenylbuta-1,3-dienyl]pyridin-1-ium

1-methyl-2-[(1Z)-3-phenylbuta-1,3-dienyl]pyridin-1-ium (PubChem CID 92529986) has the molecular formula C16H16N+ and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-methyl-2-[(1Z)-3-phenylbuta-1,3-dienyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[(1Z)-3-phenylbuta-1,3-dienyl]pyridin-1-ium
PubChem CID92529986
Molecular FormulaC16H16N+
Molecular Weight222.31 g/mol
Exact Mass222.13
IUPAC Name1-methyl-2-[(1Z)-3-phenylbuta-1,3-dienyl]pyridin-1-ium
SMILESC=C(/C=C\c1cccc[n+]1C)c1ccccc1
InChIInChI=1S/C16H16N/c1-14(15-8-4-3-5-9-15)11-12-16-10-6-7-13-17(16)2/h3-13H,1H2,2H3/q+1/b12-11-
InChIKeyLBTHXMGPBSEZPB-QXMHVHEDSA-N
XLogP3.24
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.24
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 1-methyl-2-[(1Z)-3-phenylbuta-1,3-dienyl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[(1Z)-3-phenylbuta-1,3-dienyl]pyridin-1-ium (CID 92529986) is 1-methyl-2-[(1Z)-3-phenylbuta-1,3-dienyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[(1Z)-3-phenylbuta-1,3-dienyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[(1Z)-3-phenylbuta-1,3-dienyl]pyridin-1-ium is C=C(/C=C\c1cccc[n+]1C)c1ccccc1.
What is the InChIKey of 1-methyl-2-[(1Z)-3-phenylbuta-1,3-dienyl]pyridin-1-ium?
The InChIKey is LBTHXMGPBSEZPB-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H16N/c1-14(15-8-4-3-5-9-15)11-12-16-10-6-7-13-17(16)2/h3-13H,1H2,2H3/q+1/b12-11-.
What are the key properties of 1-methyl-2-[(1Z)-3-phenylbuta-1,3-dienyl]pyridin-1-ium?
1-methyl-2-[(1Z)-3-phenylbuta-1,3-dienyl]pyridin-1-ium has a molecular weight of 222.31 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(1Z)-3-phenylbuta-1,3-dienyl]pyridin-1-ium is sourced from PubChem (CID 92529986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).