8-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-1-(dioctylamino)octane-1-sulfonic acid

C30H55NO5S2 — CID 170170362

IUPAC8-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-1-(dioctylamino)octane-1-sulfonic acid
SMILESCCCCCCCCN(CCCCCCCC)C(CCCCCCCC1COc2cscc2O1)S(=O)(=O)O
InChIInChI=1S/C30H55NO5S2/c1-3-5-7-9-14-18-22-31(23-19-15-10-8-6-4-2)30(38(32,33)34)21-17-13-11-12-16-20-27-24-35-28-25-37-26-29(28)36-27/h25-27,30H,3-24H2,1-2H3,(H,32,33,34)
InChIKeyBKQIGYWMQIWCNS-UHFFFAOYSA-N
MW573.91 g/mol
LogP8.86
Rot. Bonds24

About 8-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-1-(dioctylamino)octane-1-sulfonic acid

8-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-1-(dioctylamino)octane-1-sulfonic acid (PubChem CID 170170362) has the molecular formula C30H55NO5S2 and a molecular weight of 573.91 g/mol. Its IUPAC name is 8-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-1-(dioctylamino)octane-1-sulfonic acid.

Molecular Properties

Compound Name8-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-1-(dioctylamino)octane-1-sulfonic acid
PubChem CID170170362
Molecular FormulaC30H55NO5S2
Molecular Weight573.91 g/mol
Exact Mass573.35
IUPAC Name8-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-1-(dioctylamino)octane-1-sulfonic acid
SMILESCCCCCCCCN(CCCCCCCC)C(CCCCCCCC1COc2cscc2O1)S(=O)(=O)O
InChIInChI=1S/C30H55NO5S2/c1-3-5-7-9-14-18-22-31(23-19-15-10-8-6-4-2)30(38(32,33)34)21-17-13-11-12-16-20-27-24-35-28-25-37-26-29(28)36-27/h25-27,30H,3-24H2,1-2H3,(H,32,33,34)
InChIKeyBKQIGYWMQIWCNS-UHFFFAOYSA-N
XLogP8.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.91
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-1-(dioctylamino)octane-1-sulfonic acid with MolForge

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Related Compounds

6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)hexane-1-sulfonic acid;6-methyl-N-(6-methylheptyl)heptan-1-amine
CID 170170964
5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-(dioctylamino)pentane-2-sulfonic acid
CID 170170134
5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)pentane-2-sulfonic acid
CID 139489979
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)butane-2-sulfonic acid
CID 118522915
CID 118522916
CID 118522916
4-octadecyl-1,3-dioxolan-2-one
CID 139653097
(4S)-4-octyl-1,3-dioxolan-2-one
CID 129382353
(4R)-4-hexyl-1,3-dioxolan-2-one
CID 15403459
CID 172746801
CID 172746801
ethyl 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-sulfanylacetate
CID 87767598
potassium 4-[2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethyl(methyl)amino]butane-1-sulfonate
CID 118523113
methane;3-methoxy-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine;3-(methoxymethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 157072268

Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-1-(dioctylamino)octane-1-sulfonic acid?
The IUPAC name of 8-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-1-(dioctylamino)octane-1-sulfonic acid (CID 170170362) is 8-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-1-(dioctylamino)octane-1-sulfonic acid.
What is the SMILES notation for 8-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-1-(dioctylamino)octane-1-sulfonic acid?
The canonical SMILES for 8-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-1-(dioctylamino)octane-1-sulfonic acid is CCCCCCCCN(CCCCCCCC)C(CCCCCCCC1COc2cscc2O1)S(=O)(=O)O.
What is the InChIKey of 8-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-1-(dioctylamino)octane-1-sulfonic acid?
The InChIKey is BKQIGYWMQIWCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55NO5S2/c1-3-5-7-9-14-18-22-31(23-19-15-10-8-6-4-2)30(38(32,33)34)21-17-13-11-12-16-20-27-24-35-28-25-37-26-29(28)36-27/h25-27,30H,3-24H2,1-2H3,(H,32,33,34).
What are the key properties of 8-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-1-(dioctylamino)octane-1-sulfonic acid?
8-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-1-(dioctylamino)octane-1-sulfonic acid has a molecular weight of 573.91 g/mol, XLogP of 8.86, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)-1-(dioctylamino)octane-1-sulfonic acid is sourced from PubChem (CID 170170362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).