4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline

C21H29N2+ — CID 2824731

IUPAC4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCCCCCC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C21H29N2/c1-4-5-6-8-17-23-18-9-7-10-21(23)16-13-19-11-14-20(15-12-19)22(2)3/h7,9-16,18H,4-6,8,17H2,1-3H3/q+1
InChIKeyOQPXCZGFVBKXJK-UHFFFAOYSA-N
MW309.48 g/mol
LogP4.79
Rot. Bonds8

About 4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline

4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 2824731) has the molecular formula C21H29N2+ and a molecular weight of 309.48 g/mol. Its IUPAC name is 4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
PubChem CID2824731
Molecular FormulaC21H29N2+
Molecular Weight309.48 g/mol
Exact Mass309.23
IUPAC Name4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
SMILESCCCCCC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C21H29N2/c1-4-5-6-8-17-23-18-9-7-10-21(23)16-13-19-11-14-20(15-12-19)22(2)3/h7,9-16,18H,4-6,8,17H2,1-3H3/q+1
InChIKeyOQPXCZGFVBKXJK-UHFFFAOYSA-N
XLogP4.79
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline (CID 2824731) is 4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline is CCCCCC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1.
What is the InChIKey of 4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline?
The InChIKey is OQPXCZGFVBKXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N2/c1-4-5-6-8-17-23-18-9-7-10-21(23)16-13-19-11-14-20(15-12-19)22(2)3/h7,9-16,18H,4-6,8,17H2,1-3H3/q+1.
What are the key properties of 4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline?
4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 309.48 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 2824731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).