6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)hexane-1-sulfonic acid;6-methyl-N-(6-methylheptyl)heptan-1-amine

C28H53NO5S2 — CID 170170964

IUPAC6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)hexane-1-sulfonic acid;6-methyl-N-(6-methylheptyl)heptan-1-amine
SMILESCC(C)CCCCCNCCCCCC(C)C.O=S(=O)(O)CCCCCCC1COc2cscc2O1
InChIInChI=1S/C16H35N.C12H18O5S2/c1-15(2)11-7-5-9-13-17-14-10-6-8-12-16(3)4;13-19(14,15)6-4-2-1-3-5-10-7-16-11-8-18-9-12(11)17-10/h15-17H,5-14H2,1-4H3;8-10H,1-7H2,(H,13,14,15)
InChIKeySSXGCCQNWSQNCJ-UHFFFAOYSA-N
MW547.87 g/mol
LogP7.74
Rot. Bonds19

About 6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)hexane-1-sulfonic acid;6-methyl-N-(6-methylheptyl)heptan-1-amine

6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)hexane-1-sulfonic acid;6-methyl-N-(6-methylheptyl)heptan-1-amine (PubChem CID 170170964) has the molecular formula C28H53NO5S2 and a molecular weight of 547.87 g/mol. Its IUPAC name is 6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)hexane-1-sulfonic acid;6-methyl-N-(6-methylheptyl)heptan-1-amine.

Molecular Properties

Compound Name6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)hexane-1-sulfonic acid;6-methyl-N-(6-methylheptyl)heptan-1-amine
PubChem CID170170964
Molecular FormulaC28H53NO5S2
Molecular Weight547.87 g/mol
Exact Mass547.34
IUPAC Name6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)hexane-1-sulfonic acid;6-methyl-N-(6-methylheptyl)heptan-1-amine
SMILESCC(C)CCCCCNCCCCCC(C)C.O=S(=O)(O)CCCCCCC1COc2cscc2O1
InChIInChI=1S/C16H35N.C12H18O5S2/c1-15(2)11-7-5-9-13-17-14-10-6-8-12-16(3)4;13-19(14,15)6-4-2-1-3-5-10-7-16-11-8-18-9-12(11)17-10/h15-17H,5-14H2,1-4H3;8-10H,1-7H2,(H,13,14,15)
InChIKeySSXGCCQNWSQNCJ-UHFFFAOYSA-N
XLogP7.74
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.87
LogP ≤ 57.74
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)hexane-1-sulfonic acid;6-methyl-N-(6-methylheptyl)heptan-1-amine?
The IUPAC name of 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) is 6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)hexane-1-sulfonic acid;6-methyl-N-(6-methylheptyl)heptan-1-amine.
What is the SMILES notation for 6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)hexane-1-sulfonic acid;6-methyl-N-(6-methylheptyl)heptan-1-amine?
The canonical SMILES for 6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)hexane-1-sulfonic acid;6-methyl-N-(6-methylheptyl)heptan-1-amine is CC(C)CCCCCNCCCCCC(C)C.O=S(=O)(O)CCCCCCC1COc2cscc2O1.
What is the InChIKey of 6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)hexane-1-sulfonic acid;6-methyl-N-(6-methylheptyl)heptan-1-amine?
The InChIKey is SSXGCCQNWSQNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N.C12H18O5S2/c1-15(2)11-7-5-9-13-17-14-10-6-8-12-16(3)4;13-19(14,15)6-4-2-1-3-5-10-7-16-11-8-18-9-12(11)17-10/h15-17H,5-14H2,1-4H3;8-10H,1-7H2,(H,13,14,15).
What are the key properties of 6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)hexane-1-sulfonic acid;6-methyl-N-(6-methylheptyl)heptan-1-amine?
6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)hexane-1-sulfonic acid;6-methyl-N-(6-methylheptyl)heptan-1-amine has a molecular weight of 547.87 g/mol, XLogP of 7.74, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-yl)hexane-1-sulfonic acid;6-methyl-N-(6-methylheptyl)heptan-1-amine is sourced from PubChem (CID 170170964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).