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

C43H53N3O6S2+2 — CID 158214362

IUPAC4-[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
SMILESCOc1ccc(/C=C/c2cc[n+](CCCC(=O)CCCSSCCNC(=O)CCC[n+]3ccc(/C=C/c4ccc(OC)c(OC)c4)cc3)cc2)cc1OC
InChIInChI=1S/C43H52N3O6S2/c1-49-39-17-15-36(32-41(39)51-3)13-11-34-19-26-45(27-20-34)24-5-8-38(47)9-7-30-53-54-31-23-44-43(48)10-6-25-46-28-21-35(22-29-46)12-14-37-16-18-40(50-2)42(33-37)52-4/h11-22,26-29,32-33H,5-10,23-25,30-31H2,1-4H3/q+1/p+1/b13-11+,14-12+
InChIKeyGCLPGMINLOSAEN-PHEQNACWSA-O
MW772.05 g/mol
LogP7.74
Rot. Bonds24

About 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

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 (PubChem CID 158214362) has the molecular formula C43H53N3O6S2+2 and a molecular weight of 772.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID158214362
Molecular FormulaC43H53N3O6S2+2
Molecular Weight772.05 g/mol
Exact Mass771.34
IUPAC Name4-[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
SMILESCOc1ccc(/C=C/c2cc[n+](CCCC(=O)CCCSSCCNC(=O)CCC[n+]3ccc(/C=C/c4ccc(OC)c(OC)c4)cc3)cc2)cc1OC
InChIInChI=1S/C43H52N3O6S2/c1-49-39-17-15-36(32-41(39)51-3)13-11-34-19-26-45(27-20-34)24-5-8-38(47)9-7-30-53-54-31-23-44-43(48)10-6-25-46-28-21-35(22-29-46)12-14-37-16-18-40(50-2)42(33-37)52-4/h11-22,26-29,32-33H,5-10,23-25,30-31H2,1-4H3/q+1/p+1/b13-11+,14-12+
InChIKeyGCLPGMINLOSAEN-PHEQNACWSA-O
XLogP7.74
TPSA90.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.05
LogP ≤ 57.74
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-(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 with MolForge

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Related Compounds

N-[2-[2-[4-[4-[2-(3,4-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]-4-[4-[2-(3-methoxy-4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]butanamide
CID 123518104
4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[2-[4-[4-[2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethyl]butanamide
CID 123900186
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-[2-[(E)-2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-N-[2-[[7-[2-[(E)-2-(2-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]-4-oxoheptyl]disulfanyl]ethyl]butanamide dichloride
CID 158913614
4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium;hydroiodide
CID 126960054
4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1-[4-[4-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butyldisulfanyl]butyl]pyridin-1-ium
CID 89327952
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
S-[6-[4-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate
CID 138638193
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
S-[6-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate
CID 123384905
N-[4-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]phenyl]acetamide
CID 141461725
2-[4-[(E)-2-[1-[4-[2-[2-[4-[4-[(E)-2-[4-[carboxymethyl(methyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]-2H-pyridin-4-yl]ethenyl]-N-methylanilino]acetic acid
CID 90084578

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(/C=C/c2cc[n+](CCCC(=O)CCCSSCCNC(=O)CCC[n+]3ccc(/C=C/c4ccc(OC)c(OC)c4)cc3)cc2)cc1OC.
What is the InChIKey of 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?
The InChIKey is GCLPGMINLOSAEN-PHEQNACWSA-O. The full InChI is InChI=1S/C43H52N3O6S2/c1-49-39-17-15-36(32-41(39)51-3)13-11-34-19-26-45(27-20-34)24-5-8-38(47)9-7-30-53-54-31-23-44-43(48)10-6-25-46-28-21-35(22-29-46)12-14-37-16-18-40(50-2)42(33-37)52-4/h11-22,26-29,32-33H,5-10,23-25,30-31H2,1-4H3/q+1/p+1/b13-11+,14-12+.
What are the key properties of 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?
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 has a molecular weight of 772.05 g/mol, XLogP of 7.74, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158214362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).