2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,3-dimethylanilino]ethanol

C39H50N4O2S2+2 — CID 58012888

IUPAC2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,3-dimethylanilino]ethanol
SMILESCCN(CCO)c1ccc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(N(C)CCO)cc4C)cc3)cc2)c(C)c1
InChIInChI=1S/C39H50N4O2S2/c1-5-43(23-27-45)39-13-11-37(33(3)31-39)9-7-35-16-20-42(21-17-35)25-29-47-46-28-24-41-18-14-34(15-19-41)6-8-36-10-12-38(30-32(36)2)40(4)22-26-44/h6-21,30-31,44-45H,5,22-29H2,1-4H3/q+2
InChIKeyVLWCKRAFZSDCMD-UHFFFAOYSA-N
MW670.99 g/mol
LogP6.55
Rot. Bonds18

About 2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,3-dimethylanilino]ethanol

2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,3-dimethylanilino]ethanol (PubChem CID 58012888) has the molecular formula C39H50N4O2S2+2 and a molecular weight of 670.99 g/mol. Its IUPAC name is 2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,3-dimethylanilino]ethanol.

Molecular Properties

Compound Name2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,3-dimethylanilino]ethanol
PubChem CID58012888
Molecular FormulaC39H50N4O2S2+2
Molecular Weight670.99 g/mol
Exact Mass670.34
IUPAC Name2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,3-dimethylanilino]ethanol
SMILESCCN(CCO)c1ccc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(N(C)CCO)cc4C)cc3)cc2)c(C)c1
InChIInChI=1S/C39H50N4O2S2/c1-5-43(23-27-45)39-13-11-37(33(3)31-39)9-7-35-16-20-42(21-17-35)25-29-47-46-28-24-41-18-14-34(15-19-41)6-8-36-10-12-38(30-32(36)2)40(4)22-26-44/h6-21,30-31,44-45H,5,22-29H2,1-4H3/q+2
InChIKeyVLWCKRAFZSDCMD-UHFFFAOYSA-N
XLogP6.55
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.99
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,3-dimethylanilino]ethanol?
The IUPAC name of 2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,3-dimethylanilino]ethanol (CID 58012888) is 2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,3-dimethylanilino]ethanol.
What is the SMILES notation for 2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,3-dimethylanilino]ethanol?
The canonical SMILES for 2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,3-dimethylanilino]ethanol is CCN(CCO)c1ccc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(N(C)CCO)cc4C)cc3)cc2)c(C)c1.
What is the InChIKey of 2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,3-dimethylanilino]ethanol?
The InChIKey is VLWCKRAFZSDCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N4O2S2/c1-5-43(23-27-45)39-13-11-37(33(3)31-39)9-7-35-16-20-42(21-17-35)25-29-47-46-28-24-41-18-14-34(15-19-41)6-8-36-10-12-38(30-32(36)2)40(4)22-26-44/h6-21,30-31,44-45H,5,22-29H2,1-4H3/q+2.
What are the key properties of 2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,3-dimethylanilino]ethanol?
2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,3-dimethylanilino]ethanol has a molecular weight of 670.99 g/mol, XLogP of 6.55, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[1-[2-[2-[4-[(E)-2-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,3-dimethylanilino]ethanol is sourced from PubChem (CID 58012888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).