CID 173268402

C11H18FeN2O11S — CID 173268402

IUPAC—
SMILESC=O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Fe+2].[O-]S[O-]
InChIInChI=1S/C10H16N2O8.CH2O.Fe.H2O2S/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2;;1-3-2/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H2;;1-2H/q;;+2;/p-2
InChIKeyDKEPITDQARSMJP-UHFFFAOYSA-L
MW442.18 g/mol
LogP-2.28
Rot. Bonds11

About CID 173268402

CID 173268402 (PubChem CID 173268402) has the molecular formula C11H18FeN2O11S and a molecular weight of 442.18 g/mol.

Molecular Properties

Compound NameCID 173268402
PubChem CID173268402
Molecular FormulaC11H18FeN2O11S
Molecular Weight442.18 g/mol
Exact Mass442.00
IUPAC Name—
SMILESC=O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Fe+2].[O-]S[O-]
InChIInChI=1S/C10H16N2O8.CH2O.Fe.H2O2S/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2;;1-3-2/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H2;;1-2H/q;;+2;/p-2
InChIKeyDKEPITDQARSMJP-UHFFFAOYSA-L
XLogP-2.28
TPSA218.87 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.18
LogP ≤ 5-2.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;ethene
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azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen peroxide
CID 118382822
CID 131881711
CID 131881711
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;palladium
CID 87646403
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;chromium(2+)
CID 21278558
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;yttrium(3+)
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Ca-DTPA
CID 86735184

Frequently Asked Questions

What is the IUPAC name of CID 173268402?
The IUPAC name of CID 173268402 (CID 173268402) is not available.
What is the SMILES notation for CID 173268402?
The canonical SMILES for CID 173268402 is C=O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Fe+2].[O-]S[O-].
What is the InChIKey of CID 173268402?
The InChIKey is DKEPITDQARSMJP-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H16N2O8.CH2O.Fe.H2O2S/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-2;;1-3-2/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H2;;1-2H/q;;+2;/p-2.
What are the key properties of CID 173268402?
CID 173268402 has a molecular weight of 442.18 g/mol, XLogP of -2.28, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173268402 is sourced from PubChem (CID 173268402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).