1-[2-(disulfanyl)ethyl]-2-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]pyridin-1-ium

C20H20NOS2+ — CID 90435882

IUPAC1-[2-(disulfanyl)ethyl]-2-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]pyridin-1-ium
SMILESCOc1ccc2cc(/C=C/c3cccc[n+]3CCSS)ccc2c1
InChIInChI=1S/C20H19NOS2/c1-22-20-10-8-17-14-16(5-7-18(17)15-20)6-9-19-4-2-3-11-21(19)12-13-24-23/h2-11,14-15H,12-13H2,1H3/p+1/b9-6+
InChIKeyVLHTXKZGDHWITN-RMKNXTFCSA-O
MW354.52 g/mol
LogP4.88
Rot. Bonds6

About 1-[2-(disulfanyl)ethyl]-2-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]pyridin-1-ium

1-[2-(disulfanyl)ethyl]-2-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]pyridin-1-ium (PubChem CID 90435882) has the molecular formula C20H20NOS2+ and a molecular weight of 354.52 g/mol. Its IUPAC name is 1-[2-(disulfanyl)ethyl]-2-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[2-(disulfanyl)ethyl]-2-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]pyridin-1-ium
PubChem CID90435882
Molecular FormulaC20H20NOS2+
Molecular Weight354.52 g/mol
Exact Mass354.10
IUPAC Name1-[2-(disulfanyl)ethyl]-2-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]pyridin-1-ium
SMILESCOc1ccc2cc(/C=C/c3cccc[n+]3CCSS)ccc2c1
InChIInChI=1S/C20H19NOS2/c1-22-20-10-8-17-14-16(5-7-18(17)15-20)6-9-19-4-2-3-11-21(19)12-13-24-23/h2-11,14-15H,12-13H2,1H3/p+1/b9-6+
InChIKeyVLHTXKZGDHWITN-RMKNXTFCSA-O
XLogP4.88
TPSA13.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(disulfanyl)ethyl]-2-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]pyridin-1-ium?
The IUPAC name of 1-[2-(disulfanyl)ethyl]-2-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]pyridin-1-ium (CID 90435882) is 1-[2-(disulfanyl)ethyl]-2-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]pyridin-1-ium.
What is the SMILES notation for 1-[2-(disulfanyl)ethyl]-2-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]pyridin-1-ium?
The canonical SMILES for 1-[2-(disulfanyl)ethyl]-2-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]pyridin-1-ium is COc1ccc2cc(/C=C/c3cccc[n+]3CCSS)ccc2c1.
What is the InChIKey of 1-[2-(disulfanyl)ethyl]-2-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]pyridin-1-ium?
The InChIKey is VLHTXKZGDHWITN-RMKNXTFCSA-O. The full InChI is InChI=1S/C20H19NOS2/c1-22-20-10-8-17-14-16(5-7-18(17)15-20)6-9-19-4-2-3-11-21(19)12-13-24-23/h2-11,14-15H,12-13H2,1H3/p+1/b9-6+.
What are the key properties of 1-[2-(disulfanyl)ethyl]-2-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]pyridin-1-ium?
1-[2-(disulfanyl)ethyl]-2-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]pyridin-1-ium has a molecular weight of 354.52 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(disulfanyl)ethyl]-2-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]pyridin-1-ium is sourced from PubChem (CID 90435882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).