2-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one

C34H67NO4S — CID 130383884

IUPAC2-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one
SMILESCCCCCCCCCCC(O)CN(CCCCC1OC(C)(C)CC1=O)CC(CCCCCCCCCC)OS
InChIInChI=1S/C34H67NO4S/c1-5-7-9-11-13-15-17-19-23-30(36)28-35(26-22-21-25-33-32(37)27-34(3,4)38-33)29-31(39-40)24-20-18-16-14-12-10-8-6-2/h30-31,33,36,40H,5-29H2,1-4H3
InChIKeyDPUIXAWEZQTTHK-UHFFFAOYSA-N
MW585.98 g/mol
LogP9.25
Rot. Bonds28

About 2-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one

2-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one (PubChem CID 130383884) has the molecular formula C34H67NO4S and a molecular weight of 585.98 g/mol. Its IUPAC name is 2-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one.

Molecular Properties

Compound Name2-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one
PubChem CID130383884
Molecular FormulaC34H67NO4S
Molecular Weight585.98 g/mol
Exact Mass585.48
IUPAC Name2-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one
SMILESCCCCCCCCCCC(O)CN(CCCCC1OC(C)(C)CC1=O)CC(CCCCCCCCCC)OS
InChIInChI=1S/C34H67NO4S/c1-5-7-9-11-13-15-17-19-23-30(36)28-35(26-22-21-25-33-32(37)27-34(3,4)38-33)29-31(39-40)24-20-18-16-14-12-10-8-6-2/h30-31,33,36,40H,5-29H2,1-4H3
InChIKeyDPUIXAWEZQTTHK-UHFFFAOYSA-N
XLogP9.25
TPSA59.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.98
LogP ≤ 59.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[Bis(2-hydroxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one
CID 130377605
2-[4-[Bis(2-hydroxypropyl)amino]butyl]-5,5-dimethyloxolan-3-one
CID 130383885

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one?
The IUPAC name of 2-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one (CID 130383884) is 2-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one.
What is the SMILES notation for 2-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one?
The canonical SMILES for 2-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one is CCCCCCCCCCC(O)CN(CCCCC1OC(C)(C)CC1=O)CC(CCCCCCCCCC)OS.
What is the InChIKey of 2-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one?
The InChIKey is DPUIXAWEZQTTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H67NO4S/c1-5-7-9-11-13-15-17-19-23-30(36)28-35(26-22-21-25-33-32(37)27-34(3,4)38-33)29-31(39-40)24-20-18-16-14-12-10-8-6-2/h30-31,33,36,40H,5-29H2,1-4H3.
What are the key properties of 2-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one?
2-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one has a molecular weight of 585.98 g/mol, XLogP of 9.25, 28 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-hydroxydodecyl(2-sulfanyloxydodecyl)amino]butyl]-5,5-dimethyloxolan-3-one is sourced from PubChem (CID 130383884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).