CID 10694754

C21H31FeNOSe+2 — CID 10694754

IUPAC—
SMILESC[C@H]([C]1[CH][CH][CH][C]1[Se]C[C@H]1CC(C)(C)CO1)N(C)C.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C16H26NOSe.C5H5.Fe/c1-12(17(4)5)14-7-6-8-15(14)19-10-13-9-16(2,3)11-18-13;1-2-4-5-3-1;/h6-8,12-13H,9-11H2,1-5H3;1-5H;/q;;+2/t12-,13-;;/m1../s1
InChIKeyZQNBPCVVEVBPFP-SNFSYSBXSA-N
MW448.29 g/mol
LogP3.63
Rot. Bonds5

About CID 10694754

CID 10694754 (PubChem CID 10694754) has the molecular formula C21H31FeNOSe+2 and a molecular weight of 448.29 g/mol.

Molecular Properties

Compound NameCID 10694754
PubChem CID10694754
Molecular FormulaC21H31FeNOSe+2
Molecular Weight448.29 g/mol
Exact Mass449.09
IUPAC Name—
SMILESC[C@H]([C]1[CH][CH][CH][C]1[Se]C[C@H]1CC(C)(C)CO1)N(C)C.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C16H26NOSe.C5H5.Fe/c1-12(17(4)5)14-7-6-8-15(14)19-10-13-9-16(2,3)11-18-13;1-2-4-5-3-1;/h6-8,12-13H,9-11H2,1-5H3;1-5H;/q;;+2/t12-,13-;;/m1../s1
InChIKeyZQNBPCVVEVBPFP-SNFSYSBXSA-N
XLogP3.63
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.29
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 10694754?
The IUPAC name of CID 10694754 (CID 10694754) is not available.
What is the SMILES notation for CID 10694754?
The canonical SMILES for CID 10694754 is C[C@H]([C]1[CH][CH][CH][C]1[Se]C[C@H]1CC(C)(C)CO1)N(C)C.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10694754?
The InChIKey is ZQNBPCVVEVBPFP-SNFSYSBXSA-N. The full InChI is InChI=1S/C16H26NOSe.C5H5.Fe/c1-12(17(4)5)14-7-6-8-15(14)19-10-13-9-16(2,3)11-18-13;1-2-4-5-3-1;/h6-8,12-13H,9-11H2,1-5H3;1-5H;/q;;+2/t12-,13-;;/m1../s1.
What are the key properties of CID 10694754?
CID 10694754 has a molecular weight of 448.29 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10694754 is sourced from PubChem (CID 10694754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).