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

C38H46N2O6S2+2 — CID 89149814

IUPAC2-[(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
SMILESCOc1cc(/C=C/c2cccc[n+]2CCCSSCCC[n+]2ccccc2/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C38H46N2O6S2/c1-41-33-25-29(26-34(42-2)37(33)45-5)15-17-31-13-7-9-19-39(31)21-11-23-47-48-24-12-22-40-20-10-8-14-32(40)18-16-30-27-35(43-3)38(46-6)36(28-30)44-4/h7-10,13-20,25-28H,11-12,21-24H2,1-6H3/q+2/b17-15+,18-16+
InChIKeyNGJKFFZJUZDATB-YTEMWHBBSA-N
MW690.93 g/mol
LogP7.52
Rot. Bonds19

About 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

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 (PubChem CID 89149814) has the molecular formula C38H46N2O6S2+2 and a molecular weight of 690.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID89149814
Molecular FormulaC38H46N2O6S2+2
Molecular Weight690.93 g/mol
Exact Mass690.28
IUPAC Name2-[(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
SMILESCOc1cc(/C=C/c2cccc[n+]2CCCSSCCC[n+]2ccccc2/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C38H46N2O6S2/c1-41-33-25-29(26-34(42-2)37(33)45-5)15-17-31-13-7-9-19-39(31)21-11-23-47-48-24-12-22-40-20-10-8-14-32(40)18-16-30-27-35(43-3)38(46-6)36(28-30)44-4/h7-10,13-20,25-28H,11-12,21-24H2,1-6H3/q+2/b17-15+,18-16+
InChIKeyNGJKFFZJUZDATB-YTEMWHBBSA-N
XLogP7.52
TPSA63.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.93
LogP ≤ 57.52
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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Related Compounds

S-[5-[2-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]pentyl] N,N-dimethylcarbamothioate
CID 123246554
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium
CID 5105203
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium iodide
CID 45049537
1-[2-(disulfanyl)ethyl]-2-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]pyridin-1-ium
CID 90435882
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
1,4-bis[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]naphthalene
CID 59742495
1,2,3-trimethoxy-5-[2-(2,4,5-trimethoxyphenyl)ethenyl]benzene
CID 85446251
1-ethyl-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 86160184
4-[(E)-2-[2-[2-[4-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]butyldisulfanyl]ethyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 89457613
S-[6-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate
CID 123384905
4-[(E)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]-1-[2-[2-[4-[(E)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium
CID 89327878
2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 69302242

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/C=C/c2cccc[n+]2CCCSSCCC[n+]2ccccc2/C=C/c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of 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?
The InChIKey is NGJKFFZJUZDATB-YTEMWHBBSA-N. The full InChI is InChI=1S/C38H46N2O6S2/c1-41-33-25-29(26-34(42-2)37(33)45-5)15-17-31-13-7-9-19-39(31)21-11-23-47-48-24-12-22-40-20-10-8-14-32(40)18-16-30-27-35(43-3)38(46-6)36(28-30)44-4/h7-10,13-20,25-28H,11-12,21-24H2,1-6H3/q+2/b17-15+,18-16+.
What are the key properties of 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?
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 has a molecular weight of 690.93 g/mol, XLogP of 7.52, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89149814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).