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

C47H61Cl2N3O6S2 — CID 158442421

IUPAC4-[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
SMILESCCOc1ccc(/C=C/c2cc[n+](CCCC(=O)CCCSSCCNC(=O)CCC[n+]3ccc(/C=C/c4ccc(OCC)cc4OCC)cc3)cc2)c(OCC)c1.[Cl-].[Cl-]
InChIInChI=1S/C47H60N3O6S2.2ClH/c1-5-53-43-21-19-40(45(36-43)55-7-3)17-15-38-23-30-49(31-24-38)28-9-12-42(51)13-11-34-57-58-35-27-48-47(52)14-10-29-50-32-25-39(26-33-50)16-18-41-20-22-44(54-6-2)37-46(41)56-8-4;;/h15-26,30-33,36-37H,5-14,27-29,34-35H2,1-4H3;2*1H/q+1;;/p-1/b17-15+,18-16+;;
InChIKeyQTKZDUNFSBFEFN-CFACCVRASA-M
MW899.06 g/mol
LogP3.31
Rot. Bonds28

About 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

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 (PubChem CID 158442421) has the molecular formula C47H61Cl2N3O6S2 and a molecular weight of 899.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID158442421
Molecular FormulaC47H61Cl2N3O6S2
Molecular Weight899.06 g/mol
Exact Mass897.34
IUPAC Name4-[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
SMILESCCOc1ccc(/C=C/c2cc[n+](CCCC(=O)CCCSSCCNC(=O)CCC[n+]3ccc(/C=C/c4ccc(OCC)cc4OCC)cc3)cc2)c(OCC)c1.[Cl-].[Cl-]
InChIInChI=1S/C47H60N3O6S2.2ClH/c1-5-53-43-21-19-40(45(36-43)55-7-3)17-15-38-23-30-49(31-24-38)28-9-12-42(51)13-11-34-57-58-35-27-48-47(52)14-10-29-50-32-25-39(26-33-50)16-18-41-20-22-44(54-6-2)37-46(41)56-8-4;;/h15-26,30-33,36-37H,5-14,27-29,34-35H2,1-4H3;2*1H/q+1;;/p-1/b17-15+,18-16+;;
InChIKeyQTKZDUNFSBFEFN-CFACCVRASA-M
XLogP3.31
TPSA90.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500899.06
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}

Analyze 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 with MolForge

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Related Compounds

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
N-[2-[[4-oxo-7-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]heptyl]disulfanyl]ethyl]-4-[4-[(E)-2-(4-pyrazol-1-ylphenyl)ethenyl]pyridin-1-ium-1-yl]butanamide
CID 160657087
4-(4-ethoxyphenoxy)-N-[2-(methylamino)ethyl]butanamide
CID 119500483
N-(2-aminoethyl)-4-(4-ethoxyphenoxy)butanamide
CID 119382448
4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid
CID 74868297
2-chloro-N-(2,4-diethoxyphenyl)acetamide
CID 166409021
4-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[4-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide;2-[4-[(E)-2-[1-[4-[2-[2-[4-[2-[(E)-2-[4-[carboxylatomethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]pyridin-1-ium-2-yl]ethenyl]-N-methylanilino]acetate
CID 157082799
3-[4-(4-ethoxyphenyl)butanoylamino]propanoic acid
CID 82224413
N-[3-(dimethylamino)propyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 78781263
N-[(Z)-(2,4-diethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148688
1-(2,4-diethoxyphenyl)-N-(4-ethoxyphenyl)methanimine
CID 600803
5-[(E)-2-(4-ethoxyphenyl)ethenyl]benzene-1,3-diol
CID 57478509

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(/C=C/c2cc[n+](CCCC(=O)CCCSSCCNC(=O)CCC[n+]3ccc(/C=C/c4ccc(OCC)cc4OCC)cc3)cc2)c(OCC)c1.[Cl-].[Cl-].
What is the InChIKey of 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?
The InChIKey is QTKZDUNFSBFEFN-CFACCVRASA-M. The full InChI is InChI=1S/C47H60N3O6S2.2ClH/c1-5-53-43-21-19-40(45(36-43)55-7-3)17-15-38-23-30-49(31-24-38)28-9-12-42(51)13-11-34-57-58-35-27-48-47(52)14-10-29-50-32-25-39(26-33-50)16-18-41-20-22-44(54-6-2)37-46(41)56-8-4;;/h15-26,30-33,36-37H,5-14,27-29,34-35H2,1-4H3;2*1H/q+1;;/p-1/b17-15+,18-16+;;.
What are the key properties of 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?
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 has a molecular weight of 899.06 g/mol, XLogP of 3.31, 28 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158442421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).