[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]methanesulfonic acid

C20H21N2O3S+ — CID 158045334

IUPAC[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]methanesulfonic acid
SMILESCN(C)c1ccc(/C=C/c2cc[n+](CS(=O)(=O)O)c3ccccc23)cc1
InChIInChI=1S/C20H20N2O3S/c1-21(2)18-11-8-16(9-12-18)7-10-17-13-14-22(15-26(23,24)25)20-6-4-3-5-19(17)20/h3-14H,15H2,1-2H3/p+1
InChIKeyIEAJRCMGJLYFNJ-UHFFFAOYSA-O
MW369.47 g/mol
LogP3.21
Rot. Bonds5

About [4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]methanesulfonic acid

[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]methanesulfonic acid (PubChem CID 158045334) has the molecular formula C20H21N2O3S+ and a molecular weight of 369.47 g/mol. Its IUPAC name is [4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]methanesulfonic acid.

Molecular Properties

Compound Name[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]methanesulfonic acid
PubChem CID158045334
Molecular FormulaC20H21N2O3S+
Molecular Weight369.47 g/mol
Exact Mass369.13
IUPAC Name[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]methanesulfonic acid
SMILESCN(C)c1ccc(/C=C/c2cc[n+](CS(=O)(=O)O)c3ccccc23)cc1
InChIInChI=1S/C20H20N2O3S/c1-21(2)18-11-8-16(9-12-18)7-10-17-13-14-22(15-26(23,24)25)20-6-4-3-5-19(17)20/h3-14H,15H2,1-2H3/p+1
InChIKeyIEAJRCMGJLYFNJ-UHFFFAOYSA-O
XLogP3.21
TPSA61.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline
CID 76662141
N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline;4-methylbenzenesulfonate;hydrate
CID 139067432
1-[4-[2-[4-(dihexylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonic acid
CID 89154928
4-[2-[1-[2-(dimethylamino)ethyl]-2-methylquinolin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
CID 59050826
3-[4-[(E)-2-(N-acetylanilino)ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid
CID 5344713
N,N-bis(2-chloroethyl)-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 3378359
3-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 15799742
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
4-[2-(1-decylquinolin-1-ium-4-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
CID 90739029
4-[1-[4-(dimethylamino)phenyl]-4-(1-methylquinolin-1-ium-4-yl)buta-1,3-dienyl]-N,N-dimethylaniline
CID 54441377
N-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline
CID 59539908

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]methanesulfonic acid?
The IUPAC name of [4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]methanesulfonic acid (CID 158045334) is [4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]methanesulfonic acid.
What is the SMILES notation for [4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]methanesulfonic acid?
The canonical SMILES for [4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]methanesulfonic acid is CN(C)c1ccc(/C=C/c2cc[n+](CS(=O)(=O)O)c3ccccc23)cc1.
What is the InChIKey of [4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]methanesulfonic acid?
The InChIKey is IEAJRCMGJLYFNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N2O3S/c1-21(2)18-11-8-16(9-12-18)7-10-17-13-14-22(15-26(23,24)25)20-6-4-3-5-19(17)20/h3-14H,15H2,1-2H3/p+1.
What are the key properties of [4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]methanesulfonic acid?
[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]methanesulfonic acid has a molecular weight of 369.47 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]methanesulfonic acid is sourced from PubChem (CID 158045334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).