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

C23H28N2O4S — CID 139054024

IUPACN,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate
SMILESCN(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O
InChIInChI=1S/C16H19N2.C7H8O3S.H2O/c1-17(2)16-8-6-14(7-9-16)4-5-15-10-12-18(3)13-11-15;1-6-2-4-7(5-3-6)11(8,9)10;/h4-13H,1-3H3;2-5H,1H3,(H,8,9,10);1H2/q+1;;/p-1
InChIKeyRPYKFMBXULXYLK-UHFFFAOYSA-M
MW428.55 g/mol
LogP2.82
Rot. Bonds4

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

N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate (PubChem CID 139054024) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate
PubChem CID139054024
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC NameN,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate
SMILESCN(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O
InChIInChI=1S/C16H19N2.C7H8O3S.H2O/c1-17(2)16-8-6-14(7-9-16)4-5-15-10-12-18(3)13-11-15;1-6-2-4-7(5-3-6)11(8,9)10;/h4-13H,1-3H3;2-5H,1H3,(H,8,9,10);1H2/q+1;;/p-1
InChIKeyRPYKFMBXULXYLK-UHFFFAOYSA-M
XLogP2.82
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 52.82
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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Related Compounds

N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate
CID 139067432
3,5-dicarboxybenzenesulfonate;N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;methanol
CID 139082913
N,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 75086790
4-methylbenzenesulfonate;1-methylpyridin-1-ium-4-carbaldehyde
CID 10979250
N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 160642106
4-[(E)-2-(4-butoxyphenyl)ethenyl]-1-methylpyridin-1-ium;4-methylbenzenesulfonate
CID 139085512
N,N-dimethyl-4-[(1E,3E,5E)-6-(1-methylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline
CID 20657517
lithium 4-(dimethylamino)benzenesulfonate
CID 59248340
N,N-dimethyl-4-[(1E,3E)-4-(1-methylpyridin-1-ium-4-yl)buta-1,3-dienyl]aniline iodide
CID 45488916
N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methoxybenzenesulfonate
CID 46934682
4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 24761597
bis(4-methylbenzenesulfonate);1-[4-[(E)-2-[4-[(E)-2-(4-pyridin-1-ium-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyridin-1-ium
CID 6505042

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate?
The IUPAC name of N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate (CID 139054024) is N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate is CN(C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate?
The InChIKey is RPYKFMBXULXYLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H19N2.C7H8O3S.H2O/c1-17(2)16-8-6-14(7-9-16)4-5-15-10-12-18(3)13-11-15;1-6-2-4-7(5-3-6)11(8,9)10;/h4-13H,1-3H3;2-5H,1H3,(H,8,9,10);1H2/q+1;;/p-1.
What are the key properties of N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate?
N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate has a molecular weight of 428.55 g/mol, XLogP of 2.82, 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-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate is sourced from PubChem (CID 139054024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).