CID 10875591

C32H54FeN4O2+2 — CID 10875591

IUPAC—
SMILESCCCC[C@@H](NN1CCC[C@H]1COC)[C]1[CH][CH][CH][CH]1.CCCC[C@@H](NN1CCC[C@H]1COC)[C]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/2C16H27N2O.Fe/c2*1-3-4-11-16(14-8-5-6-9-14)17-18-12-7-10-15(18)13-19-2;/h2*5-6,8-9,15-17H,3-4,7,10-13H2,1-2H3;/q;;+2/t2*15-,16+;/m00./s1
InChIKeyXXUHNPCLYYCJNL-VSPZJNGSSA-N
MW582.66 g/mol
LogP5.13
Rot. Bonds16

About CID 10875591

CID 10875591 (PubChem CID 10875591) has the molecular formula C32H54FeN4O2+2 and a molecular weight of 582.66 g/mol.

Molecular Properties

Compound NameCID 10875591
PubChem CID10875591
Molecular FormulaC32H54FeN4O2+2
Molecular Weight582.66 g/mol
Exact Mass582.36
IUPAC Name—
SMILESCCCC[C@@H](NN1CCC[C@H]1COC)[C]1[CH][CH][CH][CH]1.CCCC[C@@H](NN1CCC[C@H]1COC)[C]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/2C16H27N2O.Fe/c2*1-3-4-11-16(14-8-5-6-9-14)17-18-12-7-10-15(18)13-19-2;/h2*5-6,8-9,15-17H,3-4,7,10-13H2,1-2H3;/q;;+2/t2*15-,16+;/m00./s1
InChIKeyXXUHNPCLYYCJNL-VSPZJNGSSA-N
XLogP5.13
TPSA49.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 10875591?
The IUPAC name of CID 10875591 (CID 10875591) is not available.
What is the SMILES notation for CID 10875591?
The canonical SMILES for CID 10875591 is CCCC[C@@H](NN1CCC[C@H]1COC)[C]1[CH][CH][CH][CH]1.CCCC[C@@H](NN1CCC[C@H]1COC)[C]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10875591?
The InChIKey is XXUHNPCLYYCJNL-VSPZJNGSSA-N. The full InChI is InChI=1S/2C16H27N2O.Fe/c2*1-3-4-11-16(14-8-5-6-9-14)17-18-12-7-10-15(18)13-19-2;/h2*5-6,8-9,15-17H,3-4,7,10-13H2,1-2H3;/q;;+2/t2*15-,16+;/m00./s1.
What are the key properties of CID 10875591?
CID 10875591 has a molecular weight of 582.66 g/mol, XLogP of 5.13, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10875591 is sourced from PubChem (CID 10875591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).