azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonate

C11H20N2O5S2 — CID 118522906

IUPACazanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonate
SMILESO=S(=O)([O-])CCCCNCC1COc2cscc2O1.[NH4+]
InChIInChI=1S/C11H17NO5S2.H3N/c13-19(14,15)4-2-1-3-12-5-9-6-16-10-7-18-8-11(10)17-9;/h7-9,12H,1-6H2,(H,13,14,15);1H3
InChIKeyQXVKUCTWPCECQD-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.18
Rot. Bonds7

About azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonate

azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonate (PubChem CID 118522906) has the molecular formula C11H20N2O5S2 and a molecular weight of 324.42 g/mol. Its IUPAC name is azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonate.

Molecular Properties

Compound Nameazanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonate
PubChem CID118522906
Molecular FormulaC11H20N2O5S2
Molecular Weight324.42 g/mol
Exact Mass324.08
IUPAC Nameazanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonate
SMILESO=S(=O)([O-])CCCCNCC1COc2cscc2O1.[NH4+]
InChIInChI=1S/C11H17NO5S2.H3N/c13-19(14,15)4-2-1-3-12-5-9-6-16-10-7-18-8-11(10)17-9;/h7-9,12H,1-6H2,(H,13,14,15);1H3
InChIKeyQXVKUCTWPCECQD-UHFFFAOYSA-N
XLogP1.18
TPSA124.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonate?
The IUPAC name of azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonate (CID 118522906) is azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonate.
What is the SMILES notation for azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonate?
The canonical SMILES for azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonate is O=S(=O)([O-])CCCCNCC1COc2cscc2O1.[NH4+].
What is the InChIKey of azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonate?
The InChIKey is QXVKUCTWPCECQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S2.H3N/c13-19(14,15)4-2-1-3-12-5-9-6-16-10-7-18-8-11(10)17-9;/h7-9,12H,1-6H2,(H,13,14,15);1H3.
What are the key properties of azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonate?
azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonate has a molecular weight of 324.42 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)butane-1-sulfonate is sourced from PubChem (CID 118522906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).