2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;methanesulfonate

C40H54N4O10S4 — CID 91936860

IUPAC2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;methanesulfonate
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].OCCN(CCO)c1ccc(/C=C/c2cccc[n+]2CCSSCC[n+]2ccccc2/C=C/c2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C38H48N4O4S2.2CH4O3S/c43-27-21-41(22-28-44)37-15-9-33(10-16-37)7-13-35-5-1-3-19-39(35)25-31-47-48-32-26-40-20-4-2-6-36(40)14-8-34-11-17-38(18-12-34)42(23-29-45)24-30-46;2*1-5(2,3)4/h1-20,43-46H,21-32H2;2*1H3,(H,2,3,4)/q+2;;/p-2
InChIKeyLOGITAXZYWCDHX-UHFFFAOYSA-L
MW879.16 g/mol
LogP2.59
Rot. Bonds21

About 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;methanesulfonate

2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;methanesulfonate (PubChem CID 91936860) has the molecular formula C40H54N4O10S4 and a molecular weight of 879.16 g/mol. Its IUPAC name is 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;methanesulfonate.

Molecular Properties

Compound Name2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;methanesulfonate
PubChem CID91936860
Molecular FormulaC40H54N4O10S4
Molecular Weight879.16 g/mol
Exact Mass878.27
IUPAC Name2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;methanesulfonate
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].OCCN(CCO)c1ccc(/C=C/c2cccc[n+]2CCSSCC[n+]2ccccc2/C=C/c2ccc(N(CCO)CCO)cc2)cc1
InChIInChI=1S/C38H48N4O4S2.2CH4O3S/c43-27-21-41(22-28-44)37-15-9-33(10-16-37)7-13-35-5-1-3-19-39(35)25-31-47-48-32-26-40-20-4-2-6-36(40)14-8-34-11-17-38(18-12-34)42(23-29-45)24-30-46;2*1-5(2,3)4/h1-20,43-46H,21-32H2;2*1H3,(H,2,3,4)/q+2;;/p-2
InChIKeyLOGITAXZYWCDHX-UHFFFAOYSA-L
XLogP2.59
TPSA209.56 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.16
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;methanesulfonate?
The IUPAC name of 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;methanesulfonate (CID 91936860) is 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;methanesulfonate.
What is the SMILES notation for 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;methanesulfonate?
The canonical SMILES for 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;methanesulfonate is CS(=O)(=O)[O-].CS(=O)(=O)[O-].OCCN(CCO)c1ccc(/C=C/c2cccc[n+]2CCSSCC[n+]2ccccc2/C=C/c2ccc(N(CCO)CCO)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;methanesulfonate?
The InChIKey is LOGITAXZYWCDHX-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H48N4O4S2.2CH4O3S/c43-27-21-41(22-28-44)37-15-9-33(10-16-37)7-13-35-5-1-3-19-39(35)25-31-47-48-32-26-40-20-4-2-6-36(40)14-8-34-11-17-38(18-12-34)42(23-29-45)24-30-46;2*1-5(2,3)4/h1-20,43-46H,21-32H2;2*1H3,(H,2,3,4)/q+2;;/p-2.
What are the key properties of 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;methanesulfonate?
2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;methanesulfonate has a molecular weight of 879.16 g/mol, XLogP of 2.59, 21 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[1-[2-[2-[2-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N-(2-hydroxyethyl)anilino]ethanol;methanesulfonate is sourced from PubChem (CID 91936860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).