N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline

C22H28N4S+2 — CID 87298634

IUPACN-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
SMILESCN(CCSc1n(C)cc[n+]1C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1
InChIInChI=1S/C22H28N4S/c1-23-13-11-20(12-14-23)6-5-19-7-9-21(10-8-19)24(2)17-18-27-22-25(3)15-16-26(22)4/h5-16H,17-18H2,1-4H3/q+2
InChIKeyWQEUTQROQIAJGT-UHFFFAOYSA-N
MW380.56 g/mol
LogP3.07
Rot. Bonds7

About N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline

N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline (PubChem CID 87298634) has the molecular formula C22H28N4S+2 and a molecular weight of 380.56 g/mol. Its IUPAC name is N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline.

Molecular Properties

Compound NameN-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
PubChem CID87298634
Molecular FormulaC22H28N4S+2
Molecular Weight380.56 g/mol
Exact Mass380.20
IUPAC NameN-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline
SMILESCN(CCSc1n(C)cc[n+]1C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1
InChIInChI=1S/C22H28N4S/c1-23-13-11-20(12-14-23)6-5-19-7-9-21(10-8-19)24(2)17-18-27-22-25(3)15-16-26(22)4/h5-16H,17-18H2,1-4H3/q+2
InChIKeyWQEUTQROQIAJGT-UHFFFAOYSA-N
XLogP3.07
TPSA15.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 53.07
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline?
The IUPAC name of N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline (CID 87298634) is N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline.
What is the SMILES notation for N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline?
The canonical SMILES for N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline is CN(CCSc1n(C)cc[n+]1C)c1ccc(/C=C/c2cc[n+](C)cc2)cc1.
What is the InChIKey of N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline?
The InChIKey is WQEUTQROQIAJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4S/c1-23-13-11-20(12-14-23)6-5-19-7-9-21(10-8-19)24(2)17-18-27-22-25(3)15-16-26(22)4/h5-16H,17-18H2,1-4H3/q+2.
What are the key properties of N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline?
N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline has a molecular weight of 380.56 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline is sourced from PubChem (CID 87298634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).