CID 10884285

C23H25FeNOS+2 — CID 10884285

IUPAC—
SMILESCC(C)(C)[C@H]1CN=C([C]2[CH][CH][CH][C]2Sc2ccccc2)O1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C18H20NOS.C5H5.Fe/c1-18(2,3)16-12-19-17(20-16)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
InChIKeyLXTPQKZPBYCNAI-GGMCWBHBSA-N
MW419.37 g/mol
LogP5.37
Rot. Bonds3

About CID 10884285

CID 10884285 (PubChem CID 10884285) has the molecular formula C23H25FeNOS+2 and a molecular weight of 419.37 g/mol.

Molecular Properties

Compound NameCID 10884285
PubChem CID10884285
Molecular FormulaC23H25FeNOS+2
Molecular Weight419.37 g/mol
Exact Mass419.10
IUPAC Name—
SMILESCC(C)(C)[C@H]1CN=C([C]2[CH][CH][CH][C]2Sc2ccccc2)O1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C18H20NOS.C5H5.Fe/c1-18(2,3)16-12-19-17(20-16)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
InChIKeyLXTPQKZPBYCNAI-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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Related Compounds

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CID 10526095
CID 10526096
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CID 10696443
CID 10696444
CID 10696444
CID 10884286
CID 10884286
CID 11591250
CID 11591250
CID 11825328
CID 11825328
CID 11825329
CID 11825329

Frequently Asked Questions

What is the IUPAC name of CID 10884285?
The IUPAC name of CID 10884285 (CID 10884285) is not available.
What is the SMILES notation for CID 10884285?
The canonical SMILES for CID 10884285 is CC(C)(C)[C@H]1CN=C([C]2[CH][CH][CH][C]2Sc2ccccc2)O1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10884285?
The InChIKey is LXTPQKZPBYCNAI-GGMCWBHBSA-N. The full InChI is InChI=1S/C18H20NOS.C5H5.Fe/c1-18(2,3)16-12-19-17(20-16)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 10884285?
CID 10884285 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 10884285 is sourced from PubChem (CID 10884285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).