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'}

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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).