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

C39H65N2+ — CID 177488015

IUPACN,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C39H65N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34-41-35-32-38(33-36-41)27-26-37-28-30-39(31-29-37)40(2)3/h26-33,35-36H,4-25,34H2,1-3H3/q+1
InChIKeyFCVWCOYIJZYURB-UHFFFAOYSA-N
MW561.96 g/mol
LogP11.81
Rot. Bonds26

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

N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline (PubChem CID 177488015) has the molecular formula C39H65N2+ and a molecular weight of 561.96 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
PubChem CID177488015
Molecular FormulaC39H65N2+
Molecular Weight561.96 g/mol
Exact Mass561.51
IUPAC NameN,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
SMILESCCCCCCCCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C39H65N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34-41-35-32-38(33-36-41)27-26-37-28-30-39(31-29-37)40(2)3/h26-33,35-36H,4-25,34H2,1-3H3/q+1
InChIKeyFCVWCOYIJZYURB-UHFFFAOYSA-N
XLogP11.81
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.96
LogP ≤ 511.81
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-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 4166459
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-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 177391959
N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline
CID 91006183
N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809416
N,N-diethyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809410
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
bis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate
CID 70455978
4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
CID 160525428
1-decyl-N,N-dimethylpyridin-1-ium-4-amine iodide
CID 71323910
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 122579493

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline (CID 177488015) is N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline is CCCCCCCCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline?
The InChIKey is FCVWCOYIJZYURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H65N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34-41-35-32-38(33-36-41)27-26-37-28-30-39(31-29-37)40(2)3/h26-33,35-36H,4-25,34H2,1-3H3/q+1.
What are the key properties of N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline?
N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline has a molecular weight of 561.96 g/mol, XLogP of 11.81, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline is sourced from PubChem (CID 177488015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).