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

C46H46N2O4S2+2 — CID 89191654

IUPAC4-[(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
SMILESCOc1cc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(OCc5ccccc5)c(OC)c4)cc3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C46H46N2O4S2/c1-49-45-33-39(17-19-43(45)51-35-41-9-5-3-6-10-41)15-13-37-21-25-47(26-22-37)29-31-53-54-32-30-48-27-23-38(24-28-48)14-16-40-18-20-44(46(34-40)50-2)52-36-42-11-7-4-8-12-42/h3-28,33-34H,29-32,35-36H2,1-2H3/q+2/b15-13+,16-14+
InChIKeyFDBWAKRKBRHMQH-WXUKJITCSA-N
MW755.02 g/mol
LogP9.86
Rot. Bonds19

About 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

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 (PubChem CID 89191654) has the molecular formula C46H46N2O4S2+2 and a molecular weight of 755.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID89191654
Molecular FormulaC46H46N2O4S2+2
Molecular Weight755.02 g/mol
Exact Mass754.29
IUPAC Name4-[(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
SMILESCOc1cc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(OCc5ccccc5)c(OC)c4)cc3)cc2)ccc1OCc1ccccc1
InChIInChI=1S/C46H46N2O4S2/c1-49-45-33-39(17-19-43(45)51-35-41-9-5-3-6-10-41)15-13-37-21-25-47(26-22-37)29-31-53-54-32-30-48-27-23-38(24-28-48)14-16-40-18-20-44(46(34-40)50-2)52-36-42-11-7-4-8-12-42/h3-28,33-34H,29-32,35-36H2,1-2H3/q+2/b15-13+,16-14+
InChIKeyFDBWAKRKBRHMQH-WXUKJITCSA-N
XLogP9.86
TPSA44.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.02
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-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 with MolForge

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Related Compounds

2-[4-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23757866
1-methoxy-4-[2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-2-phenylmethoxybenzene
CID 54382192
2-methoxy-4-(2-methoxyethenyl)-1-phenylmethoxybenzene
CID 54126247
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
1-[(E)-2-[3,4-bis(phenylmethoxy)phenyl]ethenyl]-3,5-dimethoxybenzene
CID 101267905
4-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium;hydroiodide
CID 126960054
5-[(E)-2-(4-ethoxy-3-phenylmethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 166666310
N-[4-(3-methoxy-4-phenylmethoxyphenyl)but-3-en-2-ylidene]hydroxylamine
CID 739210
(E)-N-(4-ethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188948
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
1-methoxy-3-[(E)-2-(4-methoxy-3-phenylmethoxyphenyl)ethenyl]-5-phenylmethoxybenzene
CID 141466658
2-[(E)-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]-4-methyl-1,3-thiazole
CID 9037847

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/C=C/c2cc[n+](CCSSCC[n+]3ccc(/C=C/c4ccc(OCc5ccccc5)c(OC)c4)cc3)cc2)ccc1OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is FDBWAKRKBRHMQH-WXUKJITCSA-N. The full InChI is InChI=1S/C46H46N2O4S2/c1-49-45-33-39(17-19-43(45)51-35-41-9-5-3-6-10-41)15-13-37-21-25-47(26-22-37)29-31-53-54-32-30-48-27-23-38(24-28-48)14-16-40-18-20-44(46(34-40)50-2)52-36-42-11-7-4-8-12-42/h3-28,33-34H,29-32,35-36H2,1-2H3/q+2/b15-13+,16-14+.
What are the key properties of 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?
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 has a molecular weight of 755.02 g/mol, XLogP of 9.86, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89191654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).