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

C25H33N4O2S+ — CID 77428257

IUPAC2-[N-(2-hydroxyethyl)-4-[2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol
SMILESCn1ccnc1SCCCC[n+]1ccccc1C=Cc1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C25H33N4O2S/c1-27-16-13-26-25(27)32-21-5-4-15-28-14-3-2-6-23(28)10-7-22-8-11-24(12-9-22)29(17-19-30)18-20-31/h2-3,6-14,16,30-31H,4-5,15,17-21H2,1H3/q+1
InChIKeyCYJSDVMQDLYHTA-UHFFFAOYSA-N
MW453.63 g/mol
LogP3.24
Rot. Bonds13

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

2-[N-(2-hydroxyethyl)-4-[2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol (PubChem CID 77428257) has the molecular formula C25H33N4O2S+ and a molecular weight of 453.63 g/mol. Its IUPAC name is 2-[N-(2-hydroxyethyl)-4-[2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol.

Molecular Properties

Compound Name2-[N-(2-hydroxyethyl)-4-[2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol
PubChem CID77428257
Molecular FormulaC25H33N4O2S+
Molecular Weight453.63 g/mol
Exact Mass453.23
IUPAC Name2-[N-(2-hydroxyethyl)-4-[2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol
SMILESCn1ccnc1SCCCC[n+]1ccccc1C=Cc1ccc(N(CCO)CCO)cc1
InChIInChI=1S/C25H33N4O2S/c1-27-16-13-26-25(27)32-21-5-4-15-28-14-3-2-6-23(28)10-7-22-8-11-24(12-9-22)29(17-19-30)18-20-31/h2-3,6-14,16,30-31H,4-5,15,17-21H2,1H3/q+1
InChIKeyCYJSDVMQDLYHTA-UHFFFAOYSA-N
XLogP3.24
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.63
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[N-(2-hydroxyethyl)-4-[2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol?
The IUPAC name of 2-[N-(2-hydroxyethyl)-4-[2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol (CID 77428257) is 2-[N-(2-hydroxyethyl)-4-[2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol.
What is the SMILES notation for 2-[N-(2-hydroxyethyl)-4-[2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol?
The canonical SMILES for 2-[N-(2-hydroxyethyl)-4-[2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol is Cn1ccnc1SCCCC[n+]1ccccc1C=Cc1ccc(N(CCO)CCO)cc1.
What is the InChIKey of 2-[N-(2-hydroxyethyl)-4-[2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol?
The InChIKey is CYJSDVMQDLYHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N4O2S/c1-27-16-13-26-25(27)32-21-5-4-15-28-14-3-2-6-23(28)10-7-22-8-11-24(12-9-22)29(17-19-30)18-20-31/h2-3,6-14,16,30-31H,4-5,15,17-21H2,1H3/q+1.
What are the key properties of 2-[N-(2-hydroxyethyl)-4-[2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol?
2-[N-(2-hydroxyethyl)-4-[2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol has a molecular weight of 453.63 g/mol, XLogP of 3.24, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-hydroxyethyl)-4-[2-[1-[4-(1-methylimidazol-2-yl)sulfanylbutyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol is sourced from PubChem (CID 77428257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).