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

C40H50N2O6S2+2 — CID 89327952

IUPAC4-[(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
SMILESCOc1ccc(/C=C/c2cc[n+](CCCCSSCCCC[n+]3ccc(/C=C/c4ccc(OC)c(OC)c4OC)cc3)cc2)c(OC)c1OC
InChIInChI=1S/C40H50N2O6S2/c1-43-35-17-15-33(37(45-3)39(35)47-5)13-11-31-19-25-41(26-20-31)23-7-9-29-49-50-30-10-8-24-42-27-21-32(22-28-42)12-14-34-16-18-36(44-2)40(48-6)38(34)46-4/h11-22,25-28H,7-10,23-24,29-30H2,1-6H3/q+2/b13-11+,14-12+
InChIKeyRGAABQVFBLDVBW-PHEQNACWSA-N
MW718.98 g/mol
LogP8.30
Rot. Bonds21

About 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

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 (PubChem CID 89327952) has the molecular formula C40H50N2O6S2+2 and a molecular weight of 718.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID89327952
Molecular FormulaC40H50N2O6S2+2
Molecular Weight718.98 g/mol
Exact Mass718.31
IUPAC Name4-[(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
SMILESCOc1ccc(/C=C/c2cc[n+](CCCCSSCCCC[n+]3ccc(/C=C/c4ccc(OC)c(OC)c4OC)cc3)cc2)c(OC)c1OC
InChIInChI=1S/C40H50N2O6S2/c1-43-35-17-15-33(37(45-3)39(35)47-5)13-11-31-19-25-41(26-20-31)23-7-9-29-49-50-30-10-8-24-42-27-21-32(22-28-42)12-14-34-16-18-36(44-2)40(48-6)38(34)46-4/h11-22,25-28H,7-10,23-24,29-30H2,1-6H3/q+2/b13-11+,14-12+
InChIKeyRGAABQVFBLDVBW-PHEQNACWSA-N
XLogP8.30
TPSA63.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.98
LogP ≤ 58.30
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(/C=C/c2cc[n+](CCCCSSCCCC[n+]3ccc(/C=C/c4ccc(OC)c(OC)c4OC)cc3)cc2)c(OC)c1OC.
What is the InChIKey of 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?
The InChIKey is RGAABQVFBLDVBW-PHEQNACWSA-N. The full InChI is InChI=1S/C40H50N2O6S2/c1-43-35-17-15-33(37(45-3)39(35)47-5)13-11-31-19-25-41(26-20-31)23-7-9-29-49-50-30-10-8-24-42-27-21-32(22-28-42)12-14-34-16-18-36(44-2)40(48-6)38(34)46-4/h11-22,25-28H,7-10,23-24,29-30H2,1-6H3/q+2/b13-11+,14-12+.
What are the key properties of 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?
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 has a molecular weight of 718.98 g/mol, XLogP of 8.30, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89327952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).