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

C27H30N2O4S — CID 139067432

IUPACN,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate
SMILESCN(C)c1ccc(/C=C/c2cc[n+](C)c3ccccc23)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O
InChIInChI=1S/C20H21N2.C7H8O3S.H2O/c1-21(2)18-12-9-16(10-13-18)8-11-17-14-15-22(3)20-7-5-4-6-19(17)20;1-6-2-4-7(5-3-6)11(8,9)10;/h4-15H,1-3H3;2-5H,1H3,(H,8,9,10);1H2/q+1;;/p-1
InChIKeySFVHDCPRFWHLJW-UHFFFAOYSA-M
MW478.61 g/mol
LogP3.98
Rot. Bonds4

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

N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate (PubChem CID 139067432) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate
PubChem CID139067432
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC NameN,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate
SMILESCN(C)c1ccc(/C=C/c2cc[n+](C)c3ccccc23)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O
InChIInChI=1S/C20H21N2.C7H8O3S.H2O/c1-21(2)18-12-9-16(10-13-18)8-11-17-14-15-22(3)20-7-5-4-6-19(17)20;1-6-2-4-7(5-3-6)11(8,9)10;/h4-15H,1-3H3;2-5H,1H3,(H,8,9,10);1H2/q+1;;/p-1
InChIKeySFVHDCPRFWHLJW-UHFFFAOYSA-M
XLogP3.98
TPSA95.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 53.98
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'}

Analyze N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 160642106
[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]methanesulfonic acid
CID 158045334
4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]thiobenzaldehyde
CID 53315504
4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 54063105
N,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 3378359
4-[1-[4-(dimethylamino)phenyl]-4-(1-methylquinolin-1-ium-4-yl)buta-1,3-dienyl]-N,N-dimethylaniline
CID 54441377
trimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium
CID 53315270
4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium
CID 22670767
N,N-dimethyl-4-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline
CID 76662141
N,N-dimethyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;4-methoxybenzenesulfonate
CID 46934682

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate?
The IUPAC name of N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate (CID 139067432) is N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate is CN(C)c1ccc(/C=C/c2cc[n+](C)c3ccccc23)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate?
The InChIKey is SFVHDCPRFWHLJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21N2.C7H8O3S.H2O/c1-21(2)18-12-9-16(10-13-18)8-11-17-14-15-22(3)20-7-5-4-6-19(17)20;1-6-2-4-7(5-3-6)11(8,9)10;/h4-15H,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-methylquinolin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate?
N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate has a molecular weight of 478.61 g/mol, XLogP of 3.98, 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-methylquinolin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate is sourced from PubChem (CID 139067432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).