[4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butylsulfanyl-(methylamino)methylidene]-ethenyl-methylazanium

C26H38N4O2S+2 — CID 143546836

IUPAC[4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butylsulfanyl-(methylamino)methylidene]-ethenyl-methylazanium
SMILESC=C/[N+](C)=C(\NC)SCCCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C26H37N4O2S/c1-4-28(3)26(27-2)33-22-6-5-15-29-16-13-24(14-17-29)8-7-23-9-11-25(12-10-23)30(18-20-31)19-21-32/h4,7-14,16-17,31-32H,1,5-6,15,18-22H2,2-3H3/q+1/p+1
InChIKeyZOCVEYZICJOSNZ-UHFFFAOYSA-O
MW470.68 g/mol
LogP2.81
Rot. Bonds13

About [4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butylsulfanyl-(methylamino)methylidene]-ethenyl-methylazanium

[4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butylsulfanyl-(methylamino)methylidene]-ethenyl-methylazanium (PubChem CID 143546836) has the molecular formula C26H38N4O2S+2 and a molecular weight of 470.68 g/mol. Its IUPAC name is [4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butylsulfanyl-(methylamino)methylidene]-ethenyl-methylazanium.

Molecular Properties

Compound Name[4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butylsulfanyl-(methylamino)methylidene]-ethenyl-methylazanium
PubChem CID143546836
Molecular FormulaC26H38N4O2S+2
Molecular Weight470.68 g/mol
Exact Mass470.27
IUPAC Name[4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butylsulfanyl-(methylamino)methylidene]-ethenyl-methylazanium
SMILESC=C/[N+](C)=C(\NC)SCCCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C26H37N4O2S/c1-4-28(3)26(27-2)33-22-6-5-15-29-16-13-24(14-17-29)8-7-23-9-11-25(12-10-23)30(18-20-31)19-21-32/h4,7-14,16-17,31-32H,1,5-6,15,18-22H2,2-3H3/q+1/p+1
InChIKeyZOCVEYZICJOSNZ-UHFFFAOYSA-O
XLogP2.81
TPSA62.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.68
LogP ≤ 52.81
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[1-[2-[2-[4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 76595602
2-[4-[2-[1-(5-aminopentyl)pyridin-1-ium-4-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 142746744
2-[4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;tetraphenylboranuide
CID 156907970
N,N-dibutyl-4-[2-[1-[11-[11-[4-[2-[4-(dibutylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]undecyldisulfanyl]undecyl]pyridin-1-ium-4-yl]ethenyl]aniline
CID 76565832
2-[4-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethanol
CID 22450759
2-[N-(2-hydroxyethyl)-4-[(E)-2-[1-(2-sulfanylethyl)pyridin-1-ium-4-yl]ethenyl]anilino]ethanol;methanesulfonate
CID 140556773
2-[4-[3-ethenyl-5-[2-[2-[4-[2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethylimino]penta-1,3-dienyl]-N-(2-hydroxyethyl)anilino]ethanol
CID 123270943
N,N-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
CID 160525428
carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline
CID 158421229
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 122579493
2-[N-(2-hydroxyethyl)-4-[(E)-2-pyridin-1-ium-4-ylethenyl]anilino]ethanol;methanethiol
CID 145332250

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butylsulfanyl-(methylamino)methylidene]-ethenyl-methylazanium?
The IUPAC name of [4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butylsulfanyl-(methylamino)methylidene]-ethenyl-methylazanium (CID 143546836) is [4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butylsulfanyl-(methylamino)methylidene]-ethenyl-methylazanium.
What is the SMILES notation for [4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butylsulfanyl-(methylamino)methylidene]-ethenyl-methylazanium?
The canonical SMILES for [4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butylsulfanyl-(methylamino)methylidene]-ethenyl-methylazanium is C=C/[N+](C)=C(\NC)SCCCC[n+]1ccc(/C=C/c2ccc(N(CCO)CCO)cc2)cc1.
What is the InChIKey of [4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butylsulfanyl-(methylamino)methylidene]-ethenyl-methylazanium?
The InChIKey is ZOCVEYZICJOSNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H37N4O2S/c1-4-28(3)26(27-2)33-22-6-5-15-29-16-13-24(14-17-29)8-7-23-9-11-25(12-10-23)30(18-20-31)19-21-32/h4,7-14,16-17,31-32H,1,5-6,15,18-22H2,2-3H3/q+1/p+1.
What are the key properties of [4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butylsulfanyl-(methylamino)methylidene]-ethenyl-methylazanium?
[4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butylsulfanyl-(methylamino)methylidene]-ethenyl-methylazanium has a molecular weight of 470.68 g/mol, XLogP of 2.81, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butylsulfanyl-(methylamino)methylidene]-ethenyl-methylazanium is sourced from PubChem (CID 143546836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).