2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol

C25H34N4O2S+2 — CID 59574980

IUPAC2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol
SMILESC[n+]1cc[nH]c1SCCCC[n+]1ccccc1/C=C/c1ccc(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/p+1
InChIKeyCYJSDVMQDLYHTA-UHFFFAOYSA-O
MW454.64 g/mol
LogP2.66
Rot. Bonds13

About 2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol

2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol (PubChem CID 59574980) has the molecular formula C25H34N4O2S+2 and a molecular weight of 454.64 g/mol. Its IUPAC name is 2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol.

Molecular Properties

Compound Name2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol
PubChem CID59574980
Molecular FormulaC25H34N4O2S+2
Molecular Weight454.64 g/mol
Exact Mass454.24
IUPAC Name2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol
SMILESC[n+]1cc[nH]c1SCCCC[n+]1ccccc1/C=C/c1ccc(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/p+1
InChIKeyCYJSDVMQDLYHTA-UHFFFAOYSA-O
XLogP2.66
TPSA67.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 52.66
H-Bond Donors ≤ 53
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 24905909
4-(4-methyl-2-methylsulfanyl-1~{H}-imidazol-5-yl)-~{N}-(4-morpholin-4-ylphenyl)pyridin-2-amine
CID 134693850
N-(4-butylphenyl)-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 4527087
3-(4-(4-Fluorophenyl)-5-(pyridin-4-yl)-1H-imidazol-2-ylthio)propane-1,2-diol
CID 9974846
3-(2,4-Difluoro-phenyl)-1-heptyl-1-[5-(4-phenyl-1H-imidazol-2-ylsulfanyl)-pentyl]-urea
CID 11756225
2-[3-(1H-imidazol-5-yl)propyl]-1-[2-[phenyl(pyridin-2-yl)methyl]sulfanylethyl]guanidine
CID 14113352
3-(4-(4-Fluorophenyl)-5-(2-(isopropylamino)pyridin-4-yl)-1Himidazol-2-ylthio)propane-1,2-diol
CID 24772976
2-(4-(4-Fluorophenyl)-5-(2-(3-methylbutan-2-ylamino)pyridin-4-yl)-1H-imidazol-2-ylthio)ethanol
CID 24805930
(2R)-3-(4-(4-Fluorophenyl)-5-(2-(3-methylbutan-2-ylamino)pyridin-4-yl)-1H-imidazol-2-ylthio)propane-1,2-diol
CID 24805931
(2R)-3-(4-(4-Fluorophenyl)-5-(2-(isopropylamino)pyridin-4-yl)-1H-imidazol-2-ylthio)propane-1,2-diol
CID 24805932
2-(4-(4-Fluorophenyl)-5-(2-(1-phenylethylamino)pyridin-4-yl)-1H-imidazol-2-ylthio)acetic Acid
CID 24806129

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol?
The IUPAC name of 2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol (CID 59574980) is 2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol.
What is the SMILES notation for 2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol?
The canonical SMILES for 2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol is C[n+]1cc[nH]c1SCCCC[n+]1ccccc1/C=C/c1ccc(N(CCO)CCO)cc1.
What is the InChIKey of 2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol?
The InChIKey is CYJSDVMQDLYHTA-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol?
2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol has a molecular weight of 454.64 g/mol, XLogP of 2.66, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)sulfanyl]butyl]pyridin-1-ium-2-yl]ethenyl]anilino]ethanol is sourced from PubChem (CID 59574980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).