N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline

C33H53N2+ — CID 5123421

IUPACN,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C33H53N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-35-30-21-19-22-33(35)28-25-31-23-26-32(27-24-31)34(2)3/h19,21-28,30H,4-18,20,29H2,1-3H3/q+1
InChIKeyLPIQSXIKJGFKQR-UHFFFAOYSA-N
MW477.80 g/mol
LogP9.47
Rot. Bonds20

About N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline

N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline (PubChem CID 5123421) has the molecular formula C33H53N2+ and a molecular weight of 477.80 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline
PubChem CID5123421
Molecular FormulaC33H53N2+
Molecular Weight477.80 g/mol
Exact Mass477.42
IUPAC NameN,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C33H53N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-35-30-21-19-22-33(35)28-25-31-23-26-32(27-24-31)34(2)3/h19,21-28,30H,4-18,20,29H2,1-3H3/q+1
InChIKeyLPIQSXIKJGFKQR-UHFFFAOYSA-N
XLogP9.47
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.80
LogP ≤ 59.47
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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Related Compounds

4-[2-(1-hexylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 2824730
4-[2-[1-(6-bromohexyl)pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 69329119
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 171157409
1-hexyl-2-[2-(4-methylsulfanylphenyl)ethenyl]pyridin-1-ium iodide
CID 53396732
4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 4166459
N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
CID 177488015
4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 15250423
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847
4-[(E)-2-[2-[2-[4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyldisulfanyl]ethyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 89457613
1-hexyl-2-[2-(4-piperidin-1-ylphenyl)ethenyl]pyridin-1-ium bromide
CID 70455196
4-[(1E,3E)-4-(1-ethylpyridin-1-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline
CID 6309969
4-[(E)-2-[1-[2-(4-aminophenoxy)ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylaniline
CID 177479244

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline (CID 5123421) is N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline is CCCCCCCCCCCCCCCCCC[n+]1ccccc1C=Cc1ccc(N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline?
The InChIKey is LPIQSXIKJGFKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-35-30-21-19-22-33(35)28-25-31-23-26-32(27-24-31)34(2)3/h19,21-28,30H,4-18,20,29H2,1-3H3/q+1.
What are the key properties of N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline?
N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline has a molecular weight of 477.80 g/mol, XLogP of 9.47, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-(1-octadecylpyridin-1-ium-2-yl)ethenyl]aniline is sourced from PubChem (CID 5123421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).