CID 135047340

C24H36FeN2O4 — CID 135047340

IUPAC—
SMILESCC(C)(C)[C@@H](CO)NC(=O)[C]1[CH][CH][CH][CH]1.CC(C)(C)[C@@H](CO)NC(=O)[C]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/2C12H18NO2.Fe/c2*1-12(2,3)10(8-14)13-11(15)9-6-4-5-7-9;/h2*4-7,10,14H,8H2,1-3H3,(H,13,15);/t2*10-;/m11./s1
InChIKeyNMYWUKALKNEESU-KCONRHHUSA-N
MW472.41 g/mol
LogP1.83
Rot. Bonds6

About CID 135047340

CID 135047340 (PubChem CID 135047340) has the molecular formula C24H36FeN2O4 and a molecular weight of 472.41 g/mol.

Molecular Properties

Compound NameCID 135047340
PubChem CID135047340
Molecular FormulaC24H36FeN2O4
Molecular Weight472.41 g/mol
Exact Mass472.20
IUPAC Name—
SMILESCC(C)(C)[C@@H](CO)NC(=O)[C]1[CH][CH][CH][CH]1.CC(C)(C)[C@@H](CO)NC(=O)[C]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/2C12H18NO2.Fe/c2*1-12(2,3)10(8-14)13-11(15)9-6-4-5-7-9;/h2*4-7,10,14H,8H2,1-3H3,(H,13,15);/t2*10-;/m11./s1
InChIKeyNMYWUKALKNEESU-KCONRHHUSA-N
XLogP1.83
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 135047340?
The IUPAC name of CID 135047340 (CID 135047340) is not available.
What is the SMILES notation for CID 135047340?
The canonical SMILES for CID 135047340 is CC(C)(C)[C@@H](CO)NC(=O)[C]1[CH][CH][CH][CH]1.CC(C)(C)[C@@H](CO)NC(=O)[C]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 135047340?
The InChIKey is NMYWUKALKNEESU-KCONRHHUSA-N. The full InChI is InChI=1S/2C12H18NO2.Fe/c2*1-12(2,3)10(8-14)13-11(15)9-6-4-5-7-9;/h2*4-7,10,14H,8H2,1-3H3,(H,13,15);/t2*10-;/m11./s1.
What are the key properties of CID 135047340?
CID 135047340 has a molecular weight of 472.41 g/mol, XLogP of 1.83, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135047340 is sourced from PubChem (CID 135047340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).