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

C23H26N2O4S — CID 46934682

IUPACN,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methoxybenzenesulfonate
SMILESCN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1.COc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H19N2.C7H8O4S/c1-17(2)15-10-7-14(8-11-15)9-12-16-6-4-5-13-18(16)3;1-11-6-2-4-7(5-3-6)12(8,9)10/h4-13H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyTZKFVTGJHPKMDV-UHFFFAOYSA-M
MW426.54 g/mol
LogP3.35
Rot. Bonds5

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

N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methoxybenzenesulfonate (PubChem CID 46934682) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methoxybenzenesulfonate.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methoxybenzenesulfonate
PubChem CID46934682
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC NameN,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methoxybenzenesulfonate
SMILESCN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1.COc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H19N2.C7H8O4S/c1-17(2)15-10-7-14(8-11-15)9-12-16-6-4-5-13-18(16)3;1-11-6-2-4-7(5-3-6)12(8,9)10/h4-13H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyTZKFVTGJHPKMDV-UHFFFAOYSA-M
XLogP3.35
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

4-chlorobenzenesulfonate;N,N-diethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;hydrate
CID 139081872
4-chlorobenzenesulfonate;2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1-methylpyridin-1-ium;hydrate
CID 139080569
4-bromobenzenesulfonate;2-[(E)-2-(4-chlorophenyl)ethenyl]-1-methylpyridin-1-ium
CID 139077113
N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate
CID 139054024
N,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 75086790
N,N-dimethyl-4-[2-(1-oxidopyridin-1-ium-2-yl)ethenyl]aniline
CID 3772673
4-[2-(3,5-dimethoxyphenyl)ethenyl]-N,N-dimethylaniline
CID 85073346
2-[(E)-2-(3-methoxyphenyl)ethenyl]-1-methylpyridin-1-ium
CID 10970233
N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate
CID 139067432
4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 74830862
N,N-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
CID 102504283
N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 160642106

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methoxybenzenesulfonate?
The IUPAC name of N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methoxybenzenesulfonate (CID 46934682) is N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methoxybenzenesulfonate.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methoxybenzenesulfonate?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methoxybenzenesulfonate is CN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1.COc1ccc(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-methoxybenzenesulfonate?
The InChIKey is TZKFVTGJHPKMDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19N2.C7H8O4S/c1-17(2)15-10-7-14(8-11-15)9-12-16-6-4-5-13-18(16)3;1-11-6-2-4-7(5-3-6)12(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-methoxybenzenesulfonate?
N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methoxybenzenesulfonate has a molecular weight of 426.54 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-methoxybenzenesulfonate is sourced from PubChem (CID 46934682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).