12-aminododecaneperoxoic acid;sulfooxy hydrogen sulfate

C12H27NO11S2 — CID 23167372

IUPAC12-aminododecaneperoxoic acid;sulfooxy hydrogen sulfate
SMILESNCCCCCCCCCCCC(=O)OO.O=S(=O)(O)OOS(=O)(=O)O
InChIInChI=1S/C12H25NO3.H2O8S2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)16-15;1-9(2,3)7-8-10(4,5)6/h15H,1-11,13H2;(H,1,2,3)(H,4,5,6)
InChIKeyNAPJYKHDZRJOOK-UHFFFAOYSA-N
MW425.48 g/mol
LogP1.40
Rot. Bonds14

About 12-aminododecaneperoxoic acid;sulfooxy hydrogen sulfate

12-aminododecaneperoxoic acid;sulfooxy hydrogen sulfate (PubChem CID 23167372) has the molecular formula C12H27NO11S2 and a molecular weight of 425.48 g/mol. Its IUPAC name is 12-aminododecaneperoxoic acid;sulfooxy hydrogen sulfate.

Molecular Properties

Compound Name12-aminododecaneperoxoic acid;sulfooxy hydrogen sulfate
PubChem CID23167372
Molecular FormulaC12H27NO11S2
Molecular Weight425.48 g/mol
Exact Mass425.10
IUPAC Name12-aminododecaneperoxoic acid;sulfooxy hydrogen sulfate
SMILESNCCCCCCCCCCCC(=O)OO.O=S(=O)(O)OOS(=O)(=O)O
InChIInChI=1S/C12H25NO3.H2O8S2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)16-15;1-9(2,3)7-8-10(4,5)6/h15H,1-11,13H2;(H,1,2,3)(H,4,5,6)
InChIKeyNAPJYKHDZRJOOK-UHFFFAOYSA-N
XLogP1.40
TPSA199.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 12-aminododecaneperoxoic acid;sulfooxy hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-aminohexaneperoxoic acid
CID 22717715
12-aminododecaneperoxoic acid
CID 19931514
4-aminobutaneperoxoic acid
CID 10887886
9-aminononanoyl 12-aminododecanoate
CID 88667925
alumane;hexanediperoxoic acid
CID 173462864
amino 8-aminooctanoate
CID 87659694
methyl 10-aminodecanoate
CID 10655700
amino 5-aminopentanoate
CID 22929227
16-hydroperoxy-16-oxohexadecanoic acid
CID 141025407
9-hydroperoxy-9-oxononanoic acid
CID 54396666
10-hydroperoxydecaneperoxoic acid
CID 173162318
lithium;hydride;octadecaneperoxoic acid
CID 173037900

Frequently Asked Questions

What is the IUPAC name of 12-aminododecaneperoxoic acid;sulfooxy hydrogen sulfate?
The IUPAC name of 12-aminododecaneperoxoic acid;sulfooxy hydrogen sulfate (CID 23167372) is 12-aminododecaneperoxoic acid;sulfooxy hydrogen sulfate.
What is the SMILES notation for 12-aminododecaneperoxoic acid;sulfooxy hydrogen sulfate?
The canonical SMILES for 12-aminododecaneperoxoic acid;sulfooxy hydrogen sulfate is NCCCCCCCCCCCC(=O)OO.O=S(=O)(O)OOS(=O)(=O)O.
What is the InChIKey of 12-aminododecaneperoxoic acid;sulfooxy hydrogen sulfate?
The InChIKey is NAPJYKHDZRJOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3.H2O8S2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)16-15;1-9(2,3)7-8-10(4,5)6/h15H,1-11,13H2;(H,1,2,3)(H,4,5,6).
What are the key properties of 12-aminododecaneperoxoic acid;sulfooxy hydrogen sulfate?
12-aminododecaneperoxoic acid;sulfooxy hydrogen sulfate has a molecular weight of 425.48 g/mol, XLogP of 1.40, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-aminododecaneperoxoic acid;sulfooxy hydrogen sulfate is sourced from PubChem (CID 23167372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).