9-aminononylsulfanyl hydrogen sulfate

C9H21NO4S2 — CID 90150742

IUPAC9-aminononylsulfanyl hydrogen sulfate
SMILESNCCCCCCCCCSOS(=O)(=O)O
InChIInChI=1S/C9H21NO4S2/c10-8-6-4-2-1-3-5-7-9-15-14-16(11,12)13/h1-10H2,(H,11,12,13)
InChIKeyTZLFDRCZZOJCAP-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.14
Rot. Bonds11

About 9-aminononylsulfanyl hydrogen sulfate

9-aminononylsulfanyl hydrogen sulfate (PubChem CID 90150742) has the molecular formula C9H21NO4S2 and a molecular weight of 271.40 g/mol. Its IUPAC name is 9-aminononylsulfanyl hydrogen sulfate.

Molecular Properties

Compound Name9-aminononylsulfanyl hydrogen sulfate
PubChem CID90150742
Molecular FormulaC9H21NO4S2
Molecular Weight271.40 g/mol
Exact Mass271.09
IUPAC Name9-aminononylsulfanyl hydrogen sulfate
SMILESNCCCCCCCCCSOS(=O)(=O)O
InChIInChI=1S/C9H21NO4S2/c10-8-6-4-2-1-3-5-7-9-15-14-16(11,12)13/h1-10H2,(H,11,12,13)
InChIKeyTZLFDRCZZOJCAP-UHFFFAOYSA-N
XLogP2.14
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-aminopentylsulfanyl hydrogen sulfate
CID 90150544
8-(dimethylamino)octylsulfanyl hydrogen sulfate
CID 141348794
methyl hydrogen sulfate;octadecan-1-amine
CID 173395931
butane-1,4-diamine;methanesulfonic acid
CID 160759082
methyl hydrogen sulfate;pentan-1-amine
CID 173267345
bis(nonan-1-amine);sulfuric acid
CID 3055201
dodecan-1-amine;dodecyl hydrogen sulfate
CID 159139860
azane;dodecan-1-amine;sulfuric acid
CID 173110292
12-aminododecaneperoxoic acid;sulfooxy hydrogen sulfate
CID 23167372
2-amino-3-sulfooxysulfanylpropanoic acid
CID 19078881
dialuminum;bis(hexane-1,6-diamine);trisulfate
CID 173360259
octatriacontane-1,38-diamine
CID 54235792

Frequently Asked Questions

What is the IUPAC name of 9-aminononylsulfanyl hydrogen sulfate?
The IUPAC name of 9-aminononylsulfanyl hydrogen sulfate (CID 90150742) is 9-aminononylsulfanyl hydrogen sulfate.
What is the SMILES notation for 9-aminononylsulfanyl hydrogen sulfate?
The canonical SMILES for 9-aminononylsulfanyl hydrogen sulfate is NCCCCCCCCCSOS(=O)(=O)O.
What is the InChIKey of 9-aminononylsulfanyl hydrogen sulfate?
The InChIKey is TZLFDRCZZOJCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO4S2/c10-8-6-4-2-1-3-5-7-9-15-14-16(11,12)13/h1-10H2,(H,11,12,13).
What are the key properties of 9-aminononylsulfanyl hydrogen sulfate?
9-aminononylsulfanyl hydrogen sulfate has a molecular weight of 271.40 g/mol, XLogP of 2.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-aminononylsulfanyl hydrogen sulfate is sourced from PubChem (CID 90150742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).