3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl-dimethylazaniumyl]propane-1-sulfonate

C18H31NO6S2 — CID 135345680

IUPAC3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl-dimethylazaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCCCCOCC1COc2cscc2O1)CCCS(=O)(=O)[O-]
InChIInChI=1S/C18H31NO6S2/c1-19(2,9-7-11-27(20,21)22)8-5-3-4-6-10-23-12-16-13-24-17-14-26-15-18(17)25-16/h14-16H,3-13H2,1-2H3
InChIKeyDOBHFNBIKGEMHW-UHFFFAOYSA-N
MW421.58 g/mol
LogP2.48
Rot. Bonds13

About 3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl-dimethylazaniumyl]propane-1-sulfonate

3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 135345680) has the molecular formula C18H31NO6S2 and a molecular weight of 421.58 g/mol. Its IUPAC name is 3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl-dimethylazaniumyl]propane-1-sulfonate
PubChem CID135345680
Molecular FormulaC18H31NO6S2
Molecular Weight421.58 g/mol
Exact Mass421.16
IUPAC Name3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl-dimethylazaniumyl]propane-1-sulfonate
SMILESC[N+](C)(CCCCCCOCC1COc2cscc2O1)CCCS(=O)(=O)[O-]
InChIInChI=1S/C18H31NO6S2/c1-19(2,9-7-11-27(20,21)22)8-5-3-4-6-10-23-12-16-13-24-17-14-26-15-18(17)25-16/h14-16H,3-13H2,1-2H3
InChIKeyDOBHFNBIKGEMHW-UHFFFAOYSA-N
XLogP2.48
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl-dimethylazaniumyl]propane-1-sulfonate with MolForge

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Related Compounds

6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexan-1-amine
CID 86096746
5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)pentane-2-sulfonic acid
CID 139489979
azanium 3-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]propane-1-sulfonate
CID 118523312
potassium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate
CID 118523113
3-[2-(2-methoxyethoxy)ethoxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 158165895
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)butane-2-sulfonic acid
CID 118522915
sodium 3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethylamino)propane-1-sulfonate
CID 118523278
CID 118522916
CID 118522916
3-[[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxymethyl)cyclohexyl]methoxymethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 142745537
3-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)propanoic acid
CID 45122038
5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-(dioctylamino)pentane-2-sulfonic acid
CID 170170134
2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 86267249

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl-dimethylazaniumyl]propane-1-sulfonate (CID 135345680) is 3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl-dimethylazaniumyl]propane-1-sulfonate is C[N+](C)(CCCCCCOCC1COc2cscc2O1)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is DOBHFNBIKGEMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO6S2/c1-19(2,9-7-11-27(20,21)22)8-5-3-4-6-10-23-12-16-13-24-17-14-26-15-18(17)25-16/h14-16H,3-13H2,1-2H3.
What are the key properties of 3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl-dimethylazaniumyl]propane-1-sulfonate?
3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 421.58 g/mol, XLogP of 2.48, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)hexyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 135345680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).