4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium

C38H47N2O4S2+ — CID 144798388

IUPAC4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium
SMILESCCOc1ccc(/C=C/C2=CCN(CCSSCC[n+]3ccc(/C=C/c4ccc(OCC)c(OCC)c4)cc3)C=C2)cc1OCC
InChIInChI=1S/C38H47N2O4S2/c1-5-41-35-15-13-33(29-37(35)43-7-3)11-9-31-17-21-39(22-18-31)25-27-45-46-28-26-40-23-19-32(20-24-40)10-12-34-14-16-36(42-6-2)38(30-34)44-8-4/h9-23,29-30H,5-8,24-28H2,1-4H3/q+1/b11-9+,12-10+
InChIKeyIEUFTYAJIFPDGH-WGDLNXRISA-N
MW659.94 g/mol
LogP8.59
Rot. Bonds19

About 4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium

4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium (PubChem CID 144798388) has the molecular formula C38H47N2O4S2+ and a molecular weight of 659.94 g/mol. Its IUPAC name is 4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium.

Molecular Properties

Compound Name4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium
PubChem CID144798388
Molecular FormulaC38H47N2O4S2+
Molecular Weight659.94 g/mol
Exact Mass659.30
IUPAC Name4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium
SMILESCCOc1ccc(/C=C/C2=CCN(CCSSCC[n+]3ccc(/C=C/c4ccc(OCC)c(OCC)c4)cc3)C=C2)cc1OCC
InChIInChI=1S/C38H47N2O4S2/c1-5-41-35-15-13-33(29-37(35)43-7-3)11-9-31-17-21-39(22-18-31)25-27-45-46-28-26-40-23-19-32(20-24-40)10-12-34-14-16-36(42-6-2)38(30-34)44-8-4/h9-23,29-30H,5-8,24-28H2,1-4H3/q+1/b11-9+,12-10+
InChIKeyIEUFTYAJIFPDGH-WGDLNXRISA-N
XLogP8.59
TPSA44.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.94
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium
CID 89191654
4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium;hydroiodide
CID 126960054
2-(3,4-diethoxyphenyl)ethenamine
CID 70502860
2-[2-ethoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenoxy]-N-phenylacetamide
CID 6489928
5-[4-[(Z)-2-(3-ethoxy-4-hydroxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentanoic acid chloride
CID 82026368
2-[4-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23757866
4-[4-[(E)-2-(2,4-diethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[[7-[4-[(E)-2-(2,4-diethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-4-oxoheptyl]disulfanyl]ethyl]butanamide dichloride
CID 158442421
4-[(E)-2-(1-methyl-2H-pyridin-4-yl)ethenyl]-N,N-dipropylaniline
CID 141046807
3-(3,4-diethoxyphenyl)prop-2-enamide
CID 75266278
(E)-3-(3-ethoxy-4-propoxyphenyl)prop-2-enenitrile
CID 82161335
3-(3,4-diethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603198
4-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[[7-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-4-oxoheptyl]disulfanyl]ethyl]butanamide
CID 158214362

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium?
The IUPAC name of 4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium (CID 144798388) is 4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium.
What is the SMILES notation for 4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium?
The canonical SMILES for 4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium is CCOc1ccc(/C=C/C2=CCN(CCSSCC[n+]3ccc(/C=C/c4ccc(OCC)c(OCC)c4)cc3)C=C2)cc1OCC.
What is the InChIKey of 4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium?
The InChIKey is IEUFTYAJIFPDGH-WGDLNXRISA-N. The full InChI is InChI=1S/C38H47N2O4S2/c1-5-41-35-15-13-33(29-37(35)43-7-3)11-9-31-17-21-39(22-18-31)25-27-45-46-28-26-40-23-19-32(20-24-40)10-12-34-14-16-36(42-6-2)38(30-34)44-8-4/h9-23,29-30H,5-8,24-28H2,1-4H3/q+1/b11-9+,12-10+.
What are the key properties of 4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium?
4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium has a molecular weight of 659.94 g/mol, XLogP of 8.59, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(3,4-diethoxyphenyl)ethenyl]-2H-pyridin-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium is sourced from PubChem (CID 144798388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).