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

C38H46N2O6S2+2 — CID 89327878

IUPAC4-[(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
SMILESCOc1cc(/C=C(\C)c2cc[n+](CCSSCC[n+]3ccc(/C(C)=C/c4cc(OC)c(OC)c(OC)c4)cc3)cc2)cc(OC)c1OC
InChIInChI=1S/C38H46N2O6S2/c1-27(21-29-23-33(41-3)37(45-7)34(24-29)42-4)31-9-13-39(14-10-31)17-19-47-48-20-18-40-15-11-32(12-16-40)28(2)22-30-25-35(43-5)38(46-8)36(26-30)44-6/h9-16,21-26H,17-20H2,1-8H3/q+2/b27-21+,28-22+
InChIKeyPZVMWEARBUMTPL-GPAWKIAZSA-N
MW690.93 g/mol
LogP7.52
Rot. Bonds17

About 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

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 (PubChem CID 89327878) has the molecular formula C38H46N2O6S2+2 and a molecular weight of 690.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID89327878
Molecular FormulaC38H46N2O6S2+2
Molecular Weight690.93 g/mol
Exact Mass690.28
IUPAC Name4-[(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
SMILESCOc1cc(/C=C(\C)c2cc[n+](CCSSCC[n+]3ccc(/C(C)=C/c4cc(OC)c(OC)c(OC)c4)cc3)cc2)cc(OC)c1OC
InChIInChI=1S/C38H46N2O6S2/c1-27(21-29-23-33(41-3)37(45-7)34(24-29)42-4)31-9-13-39(14-10-31)17-19-47-48-20-18-40-15-11-32(12-16-40)28(2)22-30-25-35(43-5)38(46-8)36(26-30)44-6/h9-16,21-26H,17-20H2,1-8H3/q+2/b27-21+,28-22+
InChIKeyPZVMWEARBUMTPL-GPAWKIAZSA-N
XLogP7.52
TPSA63.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[6-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]hexyl] ethanethioate
CID 123384905
1,3-dimethoxy-5-[(E)-2-phenylprop-1-enyl]-2-propylbenzene
CID 70001014
4-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-1-[2-[2-[4-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium
CID 89191654
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
3-methoxy-2-(3-methylbut-3-enyl)-5-(2-phenylprop-1-enyl)phenol
CID 154074924
(Z)-N-methyl-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-amine
CID 142155659
2-acetamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 2740034
5-[2-fluoro-2-(4-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 175336601
2,3-dimethoxy-5-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenol
CID 70410841
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
(Z)-N,N-diethyl-2,3-bis(3,4,5-trimethoxyphenyl)prop-2-en-1-amine
CID 21446850
(3E)-3-[(3,4,5-trimethoxyphenyl)methylidene]heptane-2,4-dione
CID 134518332

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/C=C(\C)c2cc[n+](CCSSCC[n+]3ccc(/C(C)=C/c4cc(OC)c(OC)c(OC)c4)cc3)cc2)cc(OC)c1OC.
What is the InChIKey of 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?
The InChIKey is PZVMWEARBUMTPL-GPAWKIAZSA-N. The full InChI is InChI=1S/C38H46N2O6S2/c1-27(21-29-23-33(41-3)37(45-7)34(24-29)42-4)31-9-13-39(14-10-31)17-19-47-48-20-18-40-15-11-32(12-16-40)28(2)22-30-25-35(43-5)38(46-8)36(26-30)44-6/h9-16,21-26H,17-20H2,1-8H3/q+2/b27-21+,28-22+.
What are the key properties of 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?
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 has a molecular weight of 690.93 g/mol, XLogP of 7.52, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89327878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).