1-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl-methylamino]-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid

C20H28N2O4S3 — CID 123494064

IUPAC1-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl-methylamino]-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
SMILESCCC1=CC=C(CCN(C)C(=O)C(CCSSc2ccccn2)S(=O)(=O)O)CC1
InChIInChI=1S/C20H28N2O4S3/c1-3-16-7-9-17(10-8-16)11-14-22(2)20(23)18(29(24,25)26)12-15-27-28-19-6-4-5-13-21-19/h4-7,9,13,18H,3,8,10-12,14-15H2,1-2H3,(H,24,25,26)
InChIKeyUEQVEKTZJXXCSN-UHFFFAOYSA-N
MW456.66 g/mol
LogP4.37
Rot. Bonds11

About 1-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl-methylamino]-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid

1-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl-methylamino]-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid (PubChem CID 123494064) has the molecular formula C20H28N2O4S3 and a molecular weight of 456.66 g/mol. Its IUPAC name is 1-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl-methylamino]-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid.

Molecular Properties

Compound Name1-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl-methylamino]-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
PubChem CID123494064
Molecular FormulaC20H28N2O4S3
Molecular Weight456.66 g/mol
Exact Mass456.12
IUPAC Name1-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl-methylamino]-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
SMILESCCC1=CC=C(CCN(C)C(=O)C(CCSSc2ccccn2)S(=O)(=O)O)CC1
InChIInChI=1S/C20H28N2O4S3/c1-3-16-7-9-17(10-8-16)11-14-22(2)20(23)18(29(24,25)26)12-15-27-28-19-6-4-5-13-21-19/h4-7,9,13,18H,3,8,10-12,14-15H2,1-2H3,(H,24,25,26)
InChIKeyUEQVEKTZJXXCSN-UHFFFAOYSA-N
XLogP4.37
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.66
LogP ≤ 54.37
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl-methylamino]-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid?
The IUPAC name of 1-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl-methylamino]-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid (CID 123494064) is 1-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl-methylamino]-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid.
What is the SMILES notation for 1-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl-methylamino]-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid?
The canonical SMILES for 1-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl-methylamino]-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid is CCC1=CC=C(CCN(C)C(=O)C(CCSSc2ccccn2)S(=O)(=O)O)CC1.
What is the InChIKey of 1-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl-methylamino]-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid?
The InChIKey is UEQVEKTZJXXCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S3/c1-3-16-7-9-17(10-8-16)11-14-22(2)20(23)18(29(24,25)26)12-15-27-28-19-6-4-5-13-21-19/h4-7,9,13,18H,3,8,10-12,14-15H2,1-2H3,(H,24,25,26).
What are the key properties of 1-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl-methylamino]-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid?
1-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl-methylamino]-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid has a molecular weight of 456.66 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl-methylamino]-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid is sourced from PubChem (CID 123494064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).