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

C27H28N2O3S — CID 75086790

IUPACN,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
SMILESCN(C)c1ccc(C=Cc2ccc3ccccc3[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C20H21N2.C7H8O3S/c1-21(2)18-12-8-16(9-13-18)10-14-19-15-11-17-6-4-5-7-20(17)22(19)3;1-6-2-4-7(5-3-6)11(8,9)10/h4-15H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyWMJIBHJYLDUUEG-UHFFFAOYSA-M
MW460.60 g/mol
LogP4.80
Rot. Bonds4

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

N,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate (PubChem CID 75086790) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
PubChem CID75086790
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC NameN,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
SMILESCN(C)c1ccc(C=Cc2ccc3ccccc3[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C20H21N2.C7H8O3S/c1-21(2)18-12-8-16(9-13-18)10-14-19-15-11-17-6-4-5-7-20(17)22(19)3;1-6-2-4-7(5-3-6)11(8,9)10/h4-15H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyWMJIBHJYLDUUEG-UHFFFAOYSA-M
XLogP4.80
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.80
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': 'het_pyridiniums_A(39)', '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-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 160642106
N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate
CID 139054024
N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate
CID 139067432
benzenesulfonate;2-methoxy-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol
CID 166450315
N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methoxybenzenesulfonate
CID 46934682
N-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline
CID 91456994
2-[(E)-2-[4-[1-[4-[(E)-2-[6-(dimethylamino)-1-methylquinolin-1-ium-2-yl]ethenyl]phenyl]-2,2-diphenylethenyl]phenyl]ethenyl]-N,N,1-trimethylquinolin-1-ium-6-amine
CID 175926944
2-chloro-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol;4-(trifluoromethyl)benzenesulfonate
CID 177370435
4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 74830862
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride
CID 14251796
4-[(E)-2-(1,5-dimethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 24761597
2-(dimethoxymethyl)-1-methylquinolin-1-ium;4-methylbenzenesulfonate
CID 10200351

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate?
The IUPAC name of N,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate (CID 75086790) is N,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate.
What is the SMILES notation for N,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate?
The canonical SMILES for N,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate is CN(C)c1ccc(C=Cc2ccc3ccccc3[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of N,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate?
The InChIKey is WMJIBHJYLDUUEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21N2.C7H8O3S/c1-21(2)18-12-8-16(9-13-18)10-14-19-15-11-17-6-4-5-7-20(17)22(19)3;1-6-2-4-7(5-3-6)11(8,9)10/h4-15H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of N,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate?
N,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate has a molecular weight of 460.60 g/mol, XLogP of 4.80, 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-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate is sourced from PubChem (CID 75086790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).