CID 10841017

C32H54FeN4O2+2 — CID 10841017

IUPAC—
SMILESCOC[C@@H]1CCCN1N[C@@H]([C]1[CH][CH][CH][CH]1)C(C)(C)C.COC[C@@H]1CCCN1N[C@@H]([C]1[CH][CH][CH][CH]1)C(C)(C)C.[Fe+2]
InChIInChI=1S/2C16H27N2O.Fe/c2*1-16(2,3)15(13-8-5-6-9-13)17-18-11-7-10-14(18)12-19-4;/h2*5-6,8-9,14-15,17H,7,10-12H2,1-4H3;/q;;+2/t2*14-,15-;/m00./s1
InChIKeyDXIBMEBGUHXTFA-XRLMYZCVSA-N
MW582.66 g/mol
LogP4.84
Rot. Bonds10

About CID 10841017

CID 10841017 (PubChem CID 10841017) has the molecular formula C32H54FeN4O2+2 and a molecular weight of 582.66 g/mol.

Molecular Properties

Compound NameCID 10841017
PubChem CID10841017
Molecular FormulaC32H54FeN4O2+2
Molecular Weight582.66 g/mol
Exact Mass582.36
IUPAC Name—
SMILESCOC[C@@H]1CCCN1N[C@@H]([C]1[CH][CH][CH][CH]1)C(C)(C)C.COC[C@@H]1CCCN1N[C@@H]([C]1[CH][CH][CH][CH]1)C(C)(C)C.[Fe+2]
InChIInChI=1S/2C16H27N2O.Fe/c2*1-16(2,3)15(13-8-5-6-9-13)17-18-11-7-10-14(18)12-19-4;/h2*5-6,8-9,14-15,17H,7,10-12H2,1-4H3;/q;;+2/t2*14-,15-;/m00./s1
InChIKeyDXIBMEBGUHXTFA-XRLMYZCVSA-N
XLogP4.84
TPSA49.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.66
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 10841018
CID 10841018
CID 10875591
CID 10875591
CID 11069030
CID 11069030

Frequently Asked Questions

What is the IUPAC name of CID 10841017?
The IUPAC name of CID 10841017 (CID 10841017) is not available.
What is the SMILES notation for CID 10841017?
The canonical SMILES for CID 10841017 is COC[C@@H]1CCCN1N[C@@H]([C]1[CH][CH][CH][CH]1)C(C)(C)C.COC[C@@H]1CCCN1N[C@@H]([C]1[CH][CH][CH][CH]1)C(C)(C)C.[Fe+2].
What is the InChIKey of CID 10841017?
The InChIKey is DXIBMEBGUHXTFA-XRLMYZCVSA-N. The full InChI is InChI=1S/2C16H27N2O.Fe/c2*1-16(2,3)15(13-8-5-6-9-13)17-18-11-7-10-14(18)12-19-4;/h2*5-6,8-9,14-15,17H,7,10-12H2,1-4H3;/q;;+2/t2*14-,15-;/m00./s1.
What are the key properties of CID 10841017?
CID 10841017 has a molecular weight of 582.66 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10841017 is sourced from PubChem (CID 10841017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).