3-chloro-N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline

C18H22ClN2+ — CID 89337069

IUPAC3-chloro-N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
SMILESCCN(CC)c1ccc(/C=C/c2cccc[n+]2C)c(Cl)c1
InChIInChI=1S/C18H22ClN2/c1-4-21(5-2)17-12-10-15(18(19)14-17)9-11-16-8-6-7-13-20(16)3/h6-14H,4-5H2,1-3H3/q+1
InChIKeyGZNZPXBTJDFULB-UHFFFAOYSA-N
MW301.84 g/mol
LogP4.18
Rot. Bonds5

About 3-chloro-N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline

3-chloro-N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline (PubChem CID 89337069) has the molecular formula C18H22ClN2+ and a molecular weight of 301.84 g/mol. Its IUPAC name is 3-chloro-N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline.

Molecular Properties

Compound Name3-chloro-N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
PubChem CID89337069
Molecular FormulaC18H22ClN2+
Molecular Weight301.84 g/mol
Exact Mass301.15
IUPAC Name3-chloro-N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
SMILESCCN(CC)c1ccc(/C=C/c2cccc[n+]2C)c(Cl)c1
InChIInChI=1S/C18H22ClN2/c1-4-21(5-2)17-12-10-15(18(19)14-17)9-11-16-8-6-7-13-20(16)3/h6-14H,4-5H2,1-3H3/q+1
InChIKeyGZNZPXBTJDFULB-UHFFFAOYSA-N
XLogP4.18
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 54.18
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline?
The IUPAC name of 3-chloro-N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline (CID 89337069) is 3-chloro-N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline.
What is the SMILES notation for 3-chloro-N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline?
The canonical SMILES for 3-chloro-N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline is CCN(CC)c1ccc(/C=C/c2cccc[n+]2C)c(Cl)c1.
What is the InChIKey of 3-chloro-N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline?
The InChIKey is GZNZPXBTJDFULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN2/c1-4-21(5-2)17-12-10-15(18(19)14-17)9-11-16-8-6-7-13-20(16)3/h6-14H,4-5H2,1-3H3/q+1.
What are the key properties of 3-chloro-N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline?
3-chloro-N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline has a molecular weight of 301.84 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline is sourced from PubChem (CID 89337069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).