CID 11825328

C21H21FeNOS+2 — CID 11825328

IUPAC—
SMILESCC1(C)COC([C]2[CH][CH][CH][C]2Sc2ccccc2)=N1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C16H16NOS.C5H5.Fe/c1-16(2)11-18-15(17-16)13-9-6-10-14(13)19-12-7-4-3-5-8-12;1-2-4-5-3-1;/h3-10H,11H2,1-2H3;1-5H;/q;;+2
InChIKeyHQVBJCGQBSFUMD-UHFFFAOYSA-N
MW391.32 g/mol
LogP4.74
Rot. Bonds3

About CID 11825328

CID 11825328 (PubChem CID 11825328) has the molecular formula C21H21FeNOS+2 and a molecular weight of 391.32 g/mol.

Molecular Properties

Compound NameCID 11825328
PubChem CID11825328
Molecular FormulaC21H21FeNOS+2
Molecular Weight391.32 g/mol
Exact Mass391.07
IUPAC Name—
SMILESCC1(C)COC([C]2[CH][CH][CH][C]2Sc2ccccc2)=N1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C16H16NOS.C5H5.Fe/c1-16(2)11-18-15(17-16)13-9-6-10-14(13)19-12-7-4-3-5-8-12;1-2-4-5-3-1;/h3-10H,11H2,1-2H3;1-5H;/q;;+2
InChIKeyHQVBJCGQBSFUMD-UHFFFAOYSA-N
XLogP4.74
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.32
LogP ≤ 54.74
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 11825328?
The IUPAC name of CID 11825328 (CID 11825328) is not available.
What is the SMILES notation for CID 11825328?
The canonical SMILES for CID 11825328 is CC1(C)COC([C]2[CH][CH][CH][C]2Sc2ccccc2)=N1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 11825328?
The InChIKey is HQVBJCGQBSFUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16NOS.C5H5.Fe/c1-16(2)11-18-15(17-16)13-9-6-10-14(13)19-12-7-4-3-5-8-12;1-2-4-5-3-1;/h3-10H,11H2,1-2H3;1-5H;/q;;+2.
What are the key properties of CID 11825328?
CID 11825328 has a molecular weight of 391.32 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11825328 is sourced from PubChem (CID 11825328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).