CID 10941657

C40H46Cl2FeN2O4 — CID 10941657

IUPAC—
SMILESO=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)[C]1[CH][CH][CH][CH]1.O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)[C]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/2C20H23ClNO2.Fe/c2*21-18-9-7-17(8-10-18)20(24)11-14-22(15-12-20)13-3-6-19(23)16-4-1-2-5-16;/h2*1-2,4-5,7-10,24H,3,6,11-15H2;
InChIKeyKETOBCGDJIVKNJ-UHFFFAOYSA-N
MW745.57 g/mol
LogP6.75
Rot. Bonds12

About CID 10941657

CID 10941657 (PubChem CID 10941657) has the molecular formula C40H46Cl2FeN2O4 and a molecular weight of 745.57 g/mol.

Molecular Properties

Compound NameCID 10941657
PubChem CID10941657
Molecular FormulaC40H46Cl2FeN2O4
Molecular Weight745.57 g/mol
Exact Mass744.22
IUPAC Name—
SMILESO=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)[C]1[CH][CH][CH][CH]1.O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)[C]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/2C20H23ClNO2.Fe/c2*21-18-9-7-17(8-10-18)20(24)11-14-22(15-12-20)13-3-6-19(23)16-4-1-2-5-16;/h2*1-2,4-5,7-10,24H,3,6,11-15H2;
InChIKeyKETOBCGDJIVKNJ-UHFFFAOYSA-N
XLogP6.75
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.57
LogP ≤ 56.75
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 10941657?
The IUPAC name of CID 10941657 (CID 10941657) is not available.
What is the SMILES notation for CID 10941657?
The canonical SMILES for CID 10941657 is O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)[C]1[CH][CH][CH][CH]1.O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)[C]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 10941657?
The InChIKey is KETOBCGDJIVKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H23ClNO2.Fe/c2*21-18-9-7-17(8-10-18)20(24)11-14-22(15-12-20)13-3-6-19(23)16-4-1-2-5-16;/h2*1-2,4-5,7-10,24H,3,6,11-15H2;.
What are the key properties of CID 10941657?
CID 10941657 has a molecular weight of 745.57 g/mol, XLogP of 6.75, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10941657 is sourced from PubChem (CID 10941657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).