acetic acid;azane;iron;2-sulfooxyethyl hydrogen sulfate

C10H31FeN3O16S2 — CID 173464262

IUPACacetic acid;azane;iron;2-sulfooxyethyl hydrogen sulfate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.N.N.N.O=S(=O)(O)OCCOS(=O)(=O)O.[Fe]
InChIInChI=1S/C2H6O8S2.4C2H4O2.Fe.3H3N/c3-11(4,5)9-1-2-10-12(6,7)8;4*1-2(3)4;;;;/h1-2H2,(H,3,4,5)(H,6,7,8);4*1H3,(H,3,4);;3*1H3
InChIKeyVXHLGJLYBPPIQL-UHFFFAOYSA-N
MW569.34 g/mol
LogP-0.53
Rot. Bonds5

About acetic acid;azane;iron;2-sulfooxyethyl hydrogen sulfate

acetic acid;azane;iron;2-sulfooxyethyl hydrogen sulfate (PubChem CID 173464262) has the molecular formula C10H31FeN3O16S2 and a molecular weight of 569.34 g/mol. Its IUPAC name is acetic acid;azane;iron;2-sulfooxyethyl hydrogen sulfate.

Molecular Properties

Compound Nameacetic acid;azane;iron;2-sulfooxyethyl hydrogen sulfate
PubChem CID173464262
Molecular FormulaC10H31FeN3O16S2
Molecular Weight569.34 g/mol
Exact Mass569.05
IUPAC Nameacetic acid;azane;iron;2-sulfooxyethyl hydrogen sulfate
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.N.N.N.O=S(=O)(O)OCCOS(=O)(=O)O.[Fe]
InChIInChI=1S/C2H6O8S2.4C2H4O2.Fe.3H3N/c3-11(4,5)9-1-2-10-12(6,7)8;4*1-2(3)4;;;;/h1-2H2,(H,3,4,5)(H,6,7,8);4*1H3,(H,3,4);;3*1H3
InChIKeyVXHLGJLYBPPIQL-UHFFFAOYSA-N
XLogP-0.53
TPSA381.40 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500569.34
LogP ≤ 5-0.53
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze acetic acid;azane;iron;2-sulfooxyethyl 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

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 21045107
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 21045111
2-[2-(2-methoxyethoxy)ethoxy]ethyl hydrogen sulfate
CID 59816255
CID 87705635
CID 87705635
19-oxoicosyl hydrogen sulfate
CID 88640625
propyl hydrogen sulfate;hydrate
CID 88639002
azane;ethyl hydrogen sulfate;2-methylprop-2-enoic acid
CID 174841515
2-(dimethylamino)ethyl hydrogen sulfate;2-methylprop-2-enoic acid
CID 158681653
acetic acid;sulfuric acid
CID 172861121
acetic acid;sulfuric acid
CID 158118264
acetic acid;sulfuric acid
CID 157312003
propyl hydrogen sulfate;sulfane;urea
CID 174898459

Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;iron;2-sulfooxyethyl hydrogen sulfate?
The IUPAC name of acetic acid;azane;iron;2-sulfooxyethyl hydrogen sulfate (CID 173464262) is acetic acid;azane;iron;2-sulfooxyethyl hydrogen sulfate.
What is the SMILES notation for acetic acid;azane;iron;2-sulfooxyethyl hydrogen sulfate?
The canonical SMILES for acetic acid;azane;iron;2-sulfooxyethyl hydrogen sulfate is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.N.N.N.O=S(=O)(O)OCCOS(=O)(=O)O.[Fe].
What is the InChIKey of acetic acid;azane;iron;2-sulfooxyethyl hydrogen sulfate?
The InChIKey is VXHLGJLYBPPIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O8S2.4C2H4O2.Fe.3H3N/c3-11(4,5)9-1-2-10-12(6,7)8;4*1-2(3)4;;;;/h1-2H2,(H,3,4,5)(H,6,7,8);4*1H3,(H,3,4);;3*1H3.
What are the key properties of acetic acid;azane;iron;2-sulfooxyethyl hydrogen sulfate?
acetic acid;azane;iron;2-sulfooxyethyl hydrogen sulfate has a molecular weight of 569.34 g/mol, XLogP of -0.53, 5 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azane;iron;2-sulfooxyethyl hydrogen sulfate is sourced from PubChem (CID 173464262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).