2-[4-[2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol

C26H36N4O2S+2 — CID 123645655

IUPAC2-[4-[2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESCn1cc[n+](C)c1SCCCC[n+]1ccccc1C=Cc1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C26H36N4O2S/c1-27-16-17-28(2)26(27)33-22-6-5-15-29-14-4-3-7-24(29)11-8-23-9-12-25(13-10-23)30(18-20-31)19-21-32/h3-4,7-14,16-17,31-32H,5-6,15,18-22H2,1-2H3/q+2
InChIKeySDUXTXUZYSYIJA-UHFFFAOYSA-N
MW468.67 g/mol
LogP2.67
Rot. Bonds13

About 2-[4-[2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol

2-[4-[2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol (PubChem CID 123645655) has the molecular formula C26H36N4O2S+2 and a molecular weight of 468.67 g/mol. Its IUPAC name is 2-[4-[2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol.

Molecular Properties

Compound Name2-[4-[2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
PubChem CID123645655
Molecular FormulaC26H36N4O2S+2
Molecular Weight468.67 g/mol
Exact Mass468.25
IUPAC Name2-[4-[2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
SMILESCn1cc[n+](C)c1SCCCC[n+]1ccccc1C=Cc1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C26H36N4O2S/c1-27-16-17-28(2)26(27)33-22-6-5-15-29-14-4-3-7-24(29)11-8-23-9-12-25(13-10-23)30(18-20-31)19-21-32/h3-4,7-14,16-17,31-32H,5-6,15,18-22H2,1-2H3/q+2
InChIKeySDUXTXUZYSYIJA-UHFFFAOYSA-N
XLogP2.67
TPSA56.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.67
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-3-p-tolyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-1-ium
CID 2873568
2-{4-[4-(4-Fluoro-phenyl)-3-(2-methoxy-ethyl)-2-methylsulfanyl-1H-imidazol-5-yl]-pyridin-2-ylamino}-propan-1-ol
CID 24905909
(3-Benzyl-2-prop-2-enylsulfanylimidazol-4-yl)methanol
CID 3849965
4-[5-(4-Fluorophenyl)-3-(3-methylsulfanylpropyl)imidazol-4-yl]pyridine
CID 10087844
4-[3-[4-(3-Methylsulfanylphenyl)-5-pyridin-4-ylimidazol-1-yl]propyl]morpholine
CID 10572721
4-[5-(4-Fluorophenyl)-2-methylsulfanyl-3-propylimidazol-4-yl]pyridine
CID 17938128
2-(4-(4-Fluorophenyl)-5-(pyridin-4-yl)-1H-imidazol-2-ylthio)-ethanol
CID 25107840
1-{4-[4-(4-Fluoro-phenyl)-3-(2-methoxy-ethyl)-2-methylsulfanyl-1H-imidazol-5-yl]-pyridin-2-ylamino}-propan-2-ol
CID 44568225
{4-[4-(4-Fluoro-phenyl)-3-(2-methoxy-ethyl)-2-methylsulfanyl-1H-imidazol-5-yl]-pyridin-2-yl}-phenyl-amine
CID 44568259
(R)-2-{4-[4-(4-Fluoro-phenyl)-3-(2-methoxy-ethyl)-2-methylsulfanyl-1H-imidazol-5-yl]-pyridin-2-ylamino}-propan-1-ol
CID 44568263
propan-2-yl {[4-(4-methylphenyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetate
CID 666707
N,N-diethyl-2-{[4-(4-methylphenyl)-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 666847

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol?
The IUPAC name of 2-[4-[2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol (CID 123645655) is 2-[4-[2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol.
What is the SMILES notation for 2-[4-[2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol?
The canonical SMILES for 2-[4-[2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol is Cn1cc[n+](C)c1SCCCC[n+]1ccccc1C=Cc1ccc(N(CCO)CCO)cc1.
What is the InChIKey of 2-[4-[2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol?
The InChIKey is SDUXTXUZYSYIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2S/c1-27-16-17-28(2)26(27)33-22-6-5-15-29-14-4-3-7-24(29)11-8-23-9-12-25(13-10-23)30(18-20-31)19-21-32/h3-4,7-14,16-17,31-32H,5-6,15,18-22H2,1-2H3/q+2.
What are the key properties of 2-[4-[2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol?
2-[4-[2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol has a molecular weight of 468.67 g/mol, XLogP of 2.67, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[1-[4-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol is sourced from PubChem (CID 123645655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).