CID 10526095

C23H25FeNOS+2 — CID 10526095

IUPAC—
SMILESCC(C)(C)[C@H]1COC([C]2[CH][CH][CH][C]2Sc2ccccc2)=N1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C18H20NOS.C5H5.Fe/c1-18(2,3)16-12-20-17(19-16)14-10-7-11-15(14)21-13-8-5-4-6-9-13;1-2-4-5-3-1;/h4-11,16H,12H2,1-3H3;1-5H;/q;;+2/t16-;;/m1../s1
InChIKeyCADJNKGWSVVREW-GGMCWBHBSA-N
MW419.37 g/mol
LogP5.37
Rot. Bonds3

About CID 10526095

CID 10526095 (PubChem CID 10526095) has the molecular formula C23H25FeNOS+2 and a molecular weight of 419.37 g/mol.

Molecular Properties

Compound NameCID 10526095
PubChem CID10526095
Molecular FormulaC23H25FeNOS+2
Molecular Weight419.37 g/mol
Exact Mass419.10
IUPAC Name—
SMILESCC(C)(C)[C@H]1COC([C]2[CH][CH][CH][C]2Sc2ccccc2)=N1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C18H20NOS.C5H5.Fe/c1-18(2,3)16-12-20-17(19-16)14-10-7-11-15(14)21-13-8-5-4-6-9-13;1-2-4-5-3-1;/h4-11,16H,12H2,1-3H3;1-5H;/q;;+2/t16-;;/m1../s1
InChIKeyCADJNKGWSVVREW-GGMCWBHBSA-N
XLogP5.37
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.37
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 10526095?
The IUPAC name of CID 10526095 (CID 10526095) is not available.
What is the SMILES notation for CID 10526095?
The canonical SMILES for CID 10526095 is CC(C)(C)[C@H]1COC([C]2[CH][CH][CH][C]2Sc2ccccc2)=N1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10526095?
The InChIKey is CADJNKGWSVVREW-GGMCWBHBSA-N. The full InChI is InChI=1S/C18H20NOS.C5H5.Fe/c1-18(2,3)16-12-20-17(19-16)14-10-7-11-15(14)21-13-8-5-4-6-9-13;1-2-4-5-3-1;/h4-11,16H,12H2,1-3H3;1-5H;/q;;+2/t16-;;/m1../s1.
What are the key properties of CID 10526095?
CID 10526095 has a molecular weight of 419.37 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10526095 is sourced from PubChem (CID 10526095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).