4-[(E)-2-[4-[4-[2,5-dimethoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]ethenyl]-1-methylpyridin-1-ium

C36H34N2O4+2 — CID 101132407

IUPAC4-[(E)-2-[4-[4-[2,5-dimethoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]ethenyl]-1-methylpyridin-1-ium
SMILESCOc1cc(/C=C/c2cc[n+](C)cc2)c(OC)cc1C#CC#Cc1cc(OC)c(/C=C/c2cc[n+](C)cc2)cc1OC
InChIInChI=1S/C36H34N2O4/c1-37-19-15-27(16-20-37)11-13-31-25-33(39-3)29(23-35(31)41-5)9-7-8-10-30-24-36(42-6)32(26-34(30)40-4)14-12-28-17-21-38(2)22-18-28/h11-26H,1-6H3/q+2/b13-11+,14-12+
InChIKeyWKWAZWFFNVCKAB-PHEQNACWSA-N
MW558.68 g/mol
LogP5.11
Rot. Bonds8

About 4-[(E)-2-[4-[4-[2,5-dimethoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]ethenyl]-1-methylpyridin-1-ium

4-[(E)-2-[4-[4-[2,5-dimethoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]ethenyl]-1-methylpyridin-1-ium (PubChem CID 101132407) has the molecular formula C36H34N2O4+2 and a molecular weight of 558.68 g/mol. Its IUPAC name is 4-[(E)-2-[4-[4-[2,5-dimethoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]ethenyl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-[(E)-2-[4-[4-[2,5-dimethoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]ethenyl]-1-methylpyridin-1-ium
PubChem CID101132407
Molecular FormulaC36H34N2O4+2
Molecular Weight558.68 g/mol
Exact Mass558.25
IUPAC Name4-[(E)-2-[4-[4-[2,5-dimethoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]ethenyl]-1-methylpyridin-1-ium
SMILESCOc1cc(/C=C/c2cc[n+](C)cc2)c(OC)cc1C#CC#Cc1cc(OC)c(/C=C/c2cc[n+](C)cc2)cc1OC
InChIInChI=1S/C36H34N2O4/c1-37-19-15-27(16-20-37)11-13-31-25-33(39-3)29(23-35(31)41-5)9-7-8-10-30-24-36(42-6)32(26-34(30)40-4)14-12-28-17-21-38(2)22-18-28/h11-26H,1-6H3/q+2/b13-11+,14-12+
InChIKeyWKWAZWFFNVCKAB-PHEQNACWSA-N
XLogP5.11
TPSA44.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[(E)-2-[4-[4-[2,5-dimethoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]ethenyl]-1-methylpyridin-1-ium with MolForge

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Related Compounds

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(1S,2R)-2-(2,6-dimethoxy-4-pyridyl)-4-(dimethylamino)-1-(2-fluoro-3-methoxy-phenyl)-1-[2-methoxy-5-(p-tolyl)-3-pyridyl]butan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[4-[2,5-dimethoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]ethenyl]-1-methylpyridin-1-ium?
The IUPAC name of 4-[(E)-2-[4-[4-[2,5-dimethoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]ethenyl]-1-methylpyridin-1-ium (CID 101132407) is 4-[(E)-2-[4-[4-[2,5-dimethoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]ethenyl]-1-methylpyridin-1-ium.
What is the SMILES notation for 4-[(E)-2-[4-[4-[2,5-dimethoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]ethenyl]-1-methylpyridin-1-ium?
The canonical SMILES for 4-[(E)-2-[4-[4-[2,5-dimethoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]ethenyl]-1-methylpyridin-1-ium is COc1cc(/C=C/c2cc[n+](C)cc2)c(OC)cc1C#CC#Cc1cc(OC)c(/C=C/c2cc[n+](C)cc2)cc1OC.
What is the InChIKey of 4-[(E)-2-[4-[4-[2,5-dimethoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]ethenyl]-1-methylpyridin-1-ium?
The InChIKey is WKWAZWFFNVCKAB-PHEQNACWSA-N. The full InChI is InChI=1S/C36H34N2O4/c1-37-19-15-27(16-20-37)11-13-31-25-33(39-3)29(23-35(31)41-5)9-7-8-10-30-24-36(42-6)32(26-34(30)40-4)14-12-28-17-21-38(2)22-18-28/h11-26H,1-6H3/q+2/b13-11+,14-12+.
What are the key properties of 4-[(E)-2-[4-[4-[2,5-dimethoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]ethenyl]-1-methylpyridin-1-ium?
4-[(E)-2-[4-[4-[2,5-dimethoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]ethenyl]-1-methylpyridin-1-ium has a molecular weight of 558.68 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[4-[2,5-dimethoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenyl]buta-1,3-diynyl]-2,5-dimethoxyphenyl]ethenyl]-1-methylpyridin-1-ium is sourced from PubChem (CID 101132407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).