N,N-dimethyl-4-[(E)-2-[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]aniline

C21H25N4S+ — CID 89149820

IUPACN,N-dimethyl-4-[(E)-2-[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2cc[n+](CCSc3nccn3C)cc2)cc1
InChIInChI=1S/C21H25N4S/c1-23(2)20-8-6-18(7-9-20)4-5-19-10-13-25(14-11-19)16-17-26-21-22-12-15-24(21)3/h4-15H,16-17H2,1-3H3/q+1
InChIKeySAAOOMXBQXUEMA-UHFFFAOYSA-N
MW365.53 g/mol
LogP3.74
Rot. Bonds7

About N,N-dimethyl-4-[(E)-2-[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]aniline

N,N-dimethyl-4-[(E)-2-[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]aniline (PubChem CID 89149820) has the molecular formula C21H25N4S+ and a molecular weight of 365.53 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(E)-2-[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]aniline
PubChem CID89149820
Molecular FormulaC21H25N4S+
Molecular Weight365.53 g/mol
Exact Mass365.18
IUPAC NameN,N-dimethyl-4-[(E)-2-[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]aniline
SMILESCN(C)c1ccc(/C=C/c2cc[n+](CCSc3nccn3C)cc2)cc1
InChIInChI=1S/C21H25N4S/c1-23(2)20-8-6-18(7-9-20)4-5-19-10-13-25(14-11-19)16-17-26-21-22-12-15-24(21)3/h4-15H,16-17H2,1-3H3/q+1
InChIKeySAAOOMXBQXUEMA-UHFFFAOYSA-N
XLogP3.74
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.53
LogP ≤ 53.74
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'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(E)-2-[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]aniline (CID 89149820) is N,N-dimethyl-4-[(E)-2-[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(E)-2-[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(E)-2-[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]aniline is CN(C)c1ccc(/C=C/c2cc[n+](CCSc3nccn3C)cc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(E)-2-[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]aniline?
The InChIKey is SAAOOMXBQXUEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N4S/c1-23(2)20-8-6-18(7-9-20)4-5-19-10-13-25(14-11-19)16-17-26-21-22-12-15-24(21)3/h4-15H,16-17H2,1-3H3/q+1.
What are the key properties of N,N-dimethyl-4-[(E)-2-[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]aniline?
N,N-dimethyl-4-[(E)-2-[1-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]aniline has a molecular weight of 365.53 g/mol, XLogP of 3.74, 7 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-[2-(1-methylimidazol-2-yl)sulfanylethyl]pyridin-1-ium-4-yl]ethenyl]aniline is sourced from PubChem (CID 89149820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).