CID 25209732

C27H28FeN2O3+2 — CID 25209732

IUPAC—
SMILESCC(C)(C)C(=O)N1[C@@H]([C]2[CH][CH][CH][CH]2)OC(=O)[C@@H]1Cc1c[nH]c2ccccc12.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C22H23N2O3.C5H5.Fe/c1-22(2,3)21(26)24-18(20(25)27-19(24)14-8-4-5-9-14)12-15-13-23-17-11-7-6-10-16(15)17;1-2-4-5-3-1;/h4-11,13,18-19,23H,12H2,1-3H3;1-5H;/q;;+2/t18-,19+;;/m0../s1
InChIKeyBMTXJFZUCXPUKK-DPSPSOFVSA-N
MW484.38 g/mol
LogP4.26
Rot. Bonds3

About CID 25209732

CID 25209732 (PubChem CID 25209732) has the molecular formula C27H28FeN2O3+2 and a molecular weight of 484.38 g/mol.

Molecular Properties

Compound NameCID 25209732
PubChem CID25209732
Molecular FormulaC27H28FeN2O3+2
Molecular Weight484.38 g/mol
Exact Mass484.14
IUPAC Name—
SMILESCC(C)(C)C(=O)N1[C@@H]([C]2[CH][CH][CH][CH]2)OC(=O)[C@@H]1Cc1c[nH]c2ccccc12.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C22H23N2O3.C5H5.Fe/c1-22(2,3)21(26)24-18(20(25)27-19(24)14-8-4-5-9-14)12-15-13-23-17-11-7-6-10-16(15)17;1-2-4-5-3-1;/h4-11,13,18-19,23H,12H2,1-3H3;1-5H;/q;;+2/t18-,19+;;/m0../s1
InChIKeyBMTXJFZUCXPUKK-DPSPSOFVSA-N
XLogP4.26
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 25209732?
The IUPAC name of CID 25209732 (CID 25209732) is not available.
What is the SMILES notation for CID 25209732?
The canonical SMILES for CID 25209732 is CC(C)(C)C(=O)N1[C@@H]([C]2[CH][CH][CH][CH]2)OC(=O)[C@@H]1Cc1c[nH]c2ccccc12.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 25209732?
The InChIKey is BMTXJFZUCXPUKK-DPSPSOFVSA-N. The full InChI is InChI=1S/C22H23N2O3.C5H5.Fe/c1-22(2,3)21(26)24-18(20(25)27-19(24)14-8-4-5-9-14)12-15-13-23-17-11-7-6-10-16(15)17;1-2-4-5-3-1;/h4-11,13,18-19,23H,12H2,1-3H3;1-5H;/q;;+2/t18-,19+;;/m0../s1.
What are the key properties of CID 25209732?
CID 25209732 has a molecular weight of 484.38 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 25209732 is sourced from PubChem (CID 25209732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).