4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline chloride

C20H27ClN2 — CID 23276209

IUPAC4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline chloride
SMILESCCCN(CCC)c1ccc(/C=C\c2cc[n+](C)cc2)cc1.[Cl-]
InChIInChI=1S/C20H27N2.ClH/c1-4-14-22(15-5-2)20-10-8-18(9-11-20)6-7-19-12-16-21(3)17-13-19;/h6-13,16-17H,4-5,14-15H2,1-3H3;1H/q+1;/p-1
InChIKeyTUQRWYPNGISIQL-UHFFFAOYSA-M
MW330.90 g/mol
LogP1.31
Rot. Bonds7

About 4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline chloride

4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline chloride (PubChem CID 23276209) has the molecular formula C20H27ClN2 and a molecular weight of 330.90 g/mol. Its IUPAC name is 4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline chloride.

Molecular Properties

Compound Name4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline chloride
PubChem CID23276209
Molecular FormulaC20H27ClN2
Molecular Weight330.90 g/mol
Exact Mass330.19
IUPAC Name4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline chloride
SMILESCCCN(CCC)c1ccc(/C=C\c2cc[n+](C)cc2)cc1.[Cl-]
InChIInChI=1S/C20H27N2.ClH/c1-4-14-22(15-5-2)20-10-8-18(9-11-20)6-7-19-12-16-21(3)17-13-19;/h6-13,16-17H,4-5,14-15H2,1-3H3;1H/q+1;/p-1
InChIKeyTUQRWYPNGISIQL-UHFFFAOYSA-M
XLogP1.31
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.90
LogP ≤ 51.31
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline
CID 23276210
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline
CID 139198470
4-[2-[4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
CID 173386117
N,N-dihexadecyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 6439243
N-ethyl-N-[2-[2-[N-ethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76595556
4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N-[4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]-N-phenylaniline
CID 25157945
1-N,1-N,4-N,4-N-tetrapropylbenzene-1,4-diamine
CID 70004923
N,N-didodecyl-4-[(E)-2-[4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]phenyl]ethenyl]aniline
CID 173386094
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
N,N-dimethyl-4-[(1E,3E,5E)-6-(1-methylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline
CID 20657517
N,N-didodecyl-4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 157330184
4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
CID 160525428

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline chloride?
The IUPAC name of 4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline chloride (CID 23276209) is 4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline chloride.
What is the SMILES notation for 4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline chloride?
The canonical SMILES for 4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline chloride is CCCN(CCC)c1ccc(/C=C\c2cc[n+](C)cc2)cc1.[Cl-].
What is the InChIKey of 4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline chloride?
The InChIKey is TUQRWYPNGISIQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27N2.ClH/c1-4-14-22(15-5-2)20-10-8-18(9-11-20)6-7-19-12-16-21(3)17-13-19;/h6-13,16-17H,4-5,14-15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline chloride?
4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline chloride has a molecular weight of 330.90 g/mol, XLogP of 1.31, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-N,N-dipropylaniline chloride is sourced from PubChem (CID 23276209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).