iron(3+);tris(3-morpholin-4-ylpropane-1-sulfonate)

C21H42FeN3O12S3 — CID 158409877

IUPACiron(3+);tris(3-morpholin-4-ylpropane-1-sulfonate)
SMILESO=S(=O)([O-])CCCN1CCOCC1.O=S(=O)([O-])CCCN1CCOCC1.O=S(=O)([O-])CCCN1CCOCC1.[Fe+3]
InChIInChI=1S/3C7H15NO4S.Fe/c3*9-13(10,11)7-1-2-8-3-5-12-6-4-8;/h3*1-7H2,(H,9,10,11);/q;;;+3/p-3
InChIKeyGZEBOGSPYPQJKM-UHFFFAOYSA-K
MW680.62 g/mol
LogP-2.24
Rot. Bonds12

About iron(3+);tris(3-morpholin-4-ylpropane-1-sulfonate)

iron(3+);tris(3-morpholin-4-ylpropane-1-sulfonate) (PubChem CID 158409877) has the molecular formula C21H42FeN3O12S3 and a molecular weight of 680.62 g/mol. Its IUPAC name is iron(3+);tris(3-morpholin-4-ylpropane-1-sulfonate).

Molecular Properties

Compound Nameiron(3+);tris(3-morpholin-4-ylpropane-1-sulfonate)
PubChem CID158409877
Molecular FormulaC21H42FeN3O12S3
Molecular Weight680.62 g/mol
Exact Mass680.13
IUPAC Nameiron(3+);tris(3-morpholin-4-ylpropane-1-sulfonate)
SMILESO=S(=O)([O-])CCCN1CCOCC1.O=S(=O)([O-])CCCN1CCOCC1.O=S(=O)([O-])CCCN1CCOCC1.[Fe+3]
InChIInChI=1S/3C7H15NO4S.Fe/c3*9-13(10,11)7-1-2-8-3-5-12-6-4-8;/h3*1-7H2,(H,9,10,11);/q;;;+3/p-3
InChIKeyGZEBOGSPYPQJKM-UHFFFAOYSA-K
XLogP-2.24
TPSA209.01 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.62
LogP ≤ 5-2.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

sodium;3-morpholin-4-ylpropane-1-sulfonate;hydrate
CID 43833364
CID 5478391
CID 5478391
sodium;hydride;3-morpholin-4-ylpropane-1-sulfonic acid
CID 172999805
12-morpholin-4-yldodecane-1-sulfonic acid
CID 18415240
4-[2-(2-morpholin-4-ylethylsulfonyl)ethyl]morpholine
CID 139839803
propylsulfonyl 3-morpholin-4-ylpropane-1-sulfonate
CID 175290511
16-[10-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)decyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 15145347
bis(3-morpholin-4-ylpropyl) sulfate
CID 57165221
4-[3-(benzenesulfonyl)propyl]morpholine;hydrochloride
CID 3029441
3-piperidin-1-ylpropane-1-sulfonate;tetraethylazanium
CID 56973044
3-morpholin-4-ylpropyl propane-1-sulfonate
CID 118072969
4-(3-bromopropyl)morpholine
CID 13034048

Frequently Asked Questions

What is the IUPAC name of iron(3+);tris(3-morpholin-4-ylpropane-1-sulfonate)?
The IUPAC name of iron(3+);tris(3-morpholin-4-ylpropane-1-sulfonate) (CID 158409877) is iron(3+);tris(3-morpholin-4-ylpropane-1-sulfonate).
What is the SMILES notation for iron(3+);tris(3-morpholin-4-ylpropane-1-sulfonate)?
The canonical SMILES for iron(3+);tris(3-morpholin-4-ylpropane-1-sulfonate) is O=S(=O)([O-])CCCN1CCOCC1.O=S(=O)([O-])CCCN1CCOCC1.O=S(=O)([O-])CCCN1CCOCC1.[Fe+3].
What is the InChIKey of iron(3+);tris(3-morpholin-4-ylpropane-1-sulfonate)?
The InChIKey is GZEBOGSPYPQJKM-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H15NO4S.Fe/c3*9-13(10,11)7-1-2-8-3-5-12-6-4-8;/h3*1-7H2,(H,9,10,11);/q;;;+3/p-3.
What are the key properties of iron(3+);tris(3-morpholin-4-ylpropane-1-sulfonate)?
iron(3+);tris(3-morpholin-4-ylpropane-1-sulfonate) has a molecular weight of 680.62 g/mol, XLogP of -2.24, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);tris(3-morpholin-4-ylpropane-1-sulfonate) is sourced from PubChem (CID 158409877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).