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

C23H26N2O3S — CID 6438078

IUPACN,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
SMILESCN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H19N2.C7H8O3S/c1-17(2)15-10-7-14(8-11-15)9-12-16-6-4-5-13-18(16)3;1-6-2-4-7(5-3-6)11(8,9)10/h4-13H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyPYYQQLHMGIKUEM-UHFFFAOYSA-M
MW410.54 g/mol
LogP3.65
Rot. Bonds4

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

N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate (PubChem CID 6438078) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
PubChem CID6438078
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC NameN,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
SMILESCN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H19N2.C7H8O3S/c1-17(2)15-10-7-14(8-11-15)9-12-16-6-4-5-13-18(16)3;1-6-2-4-7(5-3-6)11(8,9)10/h4-13H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyPYYQQLHMGIKUEM-UHFFFAOYSA-M
XLogP3.65
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate?
The IUPAC name of N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate (CID 6438078) is N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate is CN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate?
The InChIKey is PYYQQLHMGIKUEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19N2.C7H8O3S/c1-17(2)15-10-7-14(8-11-15)9-12-16-6-4-5-13-18(16)3;1-6-2-4-7(5-3-6)11(8,9)10/h4-13H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate?
N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate has a molecular weight of 410.54 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate is sourced from PubChem (CID 6438078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).