N-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline

C27H34N2O2S — CID 59539908

IUPACN-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline
SMILESCCCCCN(C)c1ccc(C=Cc2cc[n+](CCCCSO[O-])c3ccccc23)cc1
InChIInChI=1S/C27H34N2O2S/c1-3-4-7-19-28(2)25-16-13-23(14-17-25)12-15-24-18-21-29(20-8-9-22-32-31-30)27-11-6-5-10-26(24)27/h5-6,10-18,21H,3-4,7-9,19-20,22H2,1-2H3
InChIKeyQDFHHKVXYZPZAJ-UHFFFAOYSA-N
MW450.65 g/mol
LogP5.64
Rot. Bonds13

About N-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline

N-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline (PubChem CID 59539908) has the molecular formula C27H34N2O2S and a molecular weight of 450.65 g/mol. Its IUPAC name is N-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline.

Molecular Properties

Compound NameN-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline
PubChem CID59539908
Molecular FormulaC27H34N2O2S
Molecular Weight450.65 g/mol
Exact Mass450.23
IUPAC NameN-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline
SMILESCCCCCN(C)c1ccc(C=Cc2cc[n+](CCCCSO[O-])c3ccccc23)cc1
InChIInChI=1S/C27H34N2O2S/c1-3-4-7-19-28(2)25-16-13-23(14-17-25)12-15-24-18-21-29(20-8-9-22-32-31-30)27-11-6-5-10-26(24)27/h5-6,10-18,21H,3-4,7-9,19-20,22H2,1-2H3
InChIKeyQDFHHKVXYZPZAJ-UHFFFAOYSA-N
XLogP5.64
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 55.64
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-[2-(1-octadecylquinolin-1-ium-4-yl)ethenyl]aniline
CID 67675699
4-[2-(1-decylquinolin-1-ium-4-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
CID 90739029
9-methyl-3-[2-[1-(4-oxidoperoxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]carbazole
CID 58598945
N-methyl-4-[2-[1-[5-[4-[2-[4-[methyl(octadecyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]ethenyl]-N-octadecylaniline
CID 91006183
N,N-dimethyl-4-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline
CID 76662141
1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium
CID 53315732
N-methyl-4-[(E)-2-(3-methyl-1,3-benzoselenazol-3-ium-2-yl)ethenyl]-N-pentadecylaniline
CID 177465599
4-[(E)-2-(1-ethylpyridin-1-ium-4-yl)ethenyl]-N-methyl-N-octadecylaniline
CID 177463261
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[4-[4-[4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-methylanilino]butyldisulfanyl]butyl]-N-methylaniline
CID 76595618
N,N-didecyl-4-[2-[1-(3-oxidoperoxysulfanylpropyl)pyridin-1-ium-4-yl]ethenyl]aniline
CID 59539913
1-[3-[4-[2-[4-(diethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]propylamino]-3-naphthalen-1-yloxypropan-2-ol
CID 59274379
1-[4-[2-[4-(dihexylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]butane-1-sulfonic acid
CID 89154928

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline?
The IUPAC name of N-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline (CID 59539908) is N-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline.
What is the SMILES notation for N-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline?
The canonical SMILES for N-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline is CCCCCN(C)c1ccc(C=Cc2cc[n+](CCCCSO[O-])c3ccccc23)cc1.
What is the InChIKey of N-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline?
The InChIKey is QDFHHKVXYZPZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2S/c1-3-4-7-19-28(2)25-16-13-23(14-17-25)12-15-24-18-21-29(20-8-9-22-32-31-30)27-11-6-5-10-26(24)27/h5-6,10-18,21H,3-4,7-9,19-20,22H2,1-2H3.
What are the key properties of N-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline?
N-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline has a molecular weight of 450.65 g/mol, XLogP of 5.64, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline is sourced from PubChem (CID 59539908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).