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

C41H49Cl2N3O4S2 — CID 158913614

IUPAC4-[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
SMILESCOc1ccccc1/C=C/c1cccc[n+]1CCCC(=O)CCCSSCCNC(=O)CCC[n+]1ccccc1/C=C/c1ccccc1OC.[Cl-].[Cl-]
InChIInChI=1S/C41H48N3O4S2.2ClH/c1-47-39-20-5-3-14-34(39)23-25-36-16-7-9-28-43(36)30-11-18-38(45)19-13-32-49-50-33-27-42-41(46)22-12-31-44-29-10-8-17-37(44)26-24-35-15-4-6-21-40(35)48-2;;/h3-10,14-17,20-21,23-26,28-29H,11-13,18-19,22,27,30-33H2,1-2H3;2*1H/q+1;;/p-1/b25-23+,26-24+;;
InChIKeyITQCYUBRBGDGPV-SPBSJSFYSA-M
MW782.90 g/mol
LogP1.74
Rot. Bonds22

About 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

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 (PubChem CID 158913614) has the molecular formula C41H49Cl2N3O4S2 and a molecular weight of 782.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID158913614
Molecular FormulaC41H49Cl2N3O4S2
Molecular Weight782.90 g/mol
Exact Mass781.25
IUPAC Name4-[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
SMILESCOc1ccccc1/C=C/c1cccc[n+]1CCCC(=O)CCCSSCCNC(=O)CCC[n+]1ccccc1/C=C/c1ccccc1OC.[Cl-].[Cl-]
InChIInChI=1S/C41H48N3O4S2.2ClH/c1-47-39-20-5-3-14-34(39)23-25-36-16-7-9-28-43(36)30-11-18-38(45)19-13-32-49-50-33-27-42-41(46)22-12-31-44-29-10-8-17-37(44)26-24-35-15-4-6-21-40(35)48-2;;/h3-10,14-17,20-21,23-26,28-29H,11-13,18-19,22,27,30-33H2,1-2H3;2*1H/q+1;;/p-1/b25-23+,26-24+;;
InChIKeyITQCYUBRBGDGPV-SPBSJSFYSA-M
XLogP1.74
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500782.90
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[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-(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
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
2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1-[3-[3-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]propyldisulfanyl]propyl]pyridin-1-ium
CID 89149814
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-[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
2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N-[2-[2-[2-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]aniline
CID 76595578
S-[5-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentyl] N,N-dimethylcarbamothioate
CID 123246554
(E)-N-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 2176452
(E)-1-(2-methoxyphenyl)hept-1-en-3-one
CID 132991130
2-[(E)-2-(1-dodecylpyridin-1-ium-2-yl)ethenyl]phenol bromide
CID 10072245
1,7-bis(2-methoxyphenyl)hepta-1,6-dien-4-one
CID 140987321

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1/C=C/c1cccc[n+]1CCCC(=O)CCCSSCCNC(=O)CCC[n+]1ccccc1/C=C/c1ccccc1OC.[Cl-].[Cl-].
What is the InChIKey of 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?
The InChIKey is ITQCYUBRBGDGPV-SPBSJSFYSA-M. The full InChI is InChI=1S/C41H48N3O4S2.2ClH/c1-47-39-20-5-3-14-34(39)23-25-36-16-7-9-28-43(36)30-11-18-38(45)19-13-32-49-50-33-27-42-41(46)22-12-31-44-29-10-8-17-37(44)26-24-35-15-4-6-21-40(35)48-2;;/h3-10,14-17,20-21,23-26,28-29H,11-13,18-19,22,27,30-33H2,1-2H3;2*1H/q+1;;/p-1/b25-23+,26-24+;;.
What are the key properties of 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?
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 has a molecular weight of 782.90 g/mol, XLogP of 1.74, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158913614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).