CID 10746218

C28H46FeO3Sn+2 — CID 10746218

IUPAC—
SMILESCCCC[Sn+](CCCC)CCCC.COC[C@@H]1CCO[C@H]([C]2[C-][CH][CH][CH]2)O1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C11H14O3.C5H5.3C4H9.Fe.Sn/c1-12-8-10-6-7-13-11(14-10)9-4-2-3-5-9;1-2-4-5-3-1;3*1-3-4-2;;/h2-4,10-11H,6-8H2,1H3;1-5H;3*1,3-4H2,2H3;;/q-1;;;;;+2;+1/t10-,11-;;;;;;/m0....../s1
InChIKeyRKSUMLXPOMIREZ-VAHLXTIVSA-N
MW605.23 g/mol
LogP6.95
Rot. Bonds12

About CID 10746218

CID 10746218 (PubChem CID 10746218) has the molecular formula C28H46FeO3Sn+2 and a molecular weight of 605.23 g/mol.

Molecular Properties

Compound NameCID 10746218
PubChem CID10746218
Molecular FormulaC28H46FeO3Sn+2
Molecular Weight605.23 g/mol
Exact Mass606.18
IUPAC Name—
SMILESCCCC[Sn+](CCCC)CCCC.COC[C@@H]1CCO[C@H]([C]2[C-][CH][CH][CH]2)O1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C11H14O3.C5H5.3C4H9.Fe.Sn/c1-12-8-10-6-7-13-11(14-10)9-4-2-3-5-9;1-2-4-5-3-1;3*1-3-4-2;;/h2-4,10-11H,6-8H2,1H3;1-5H;3*1,3-4H2,2H3;;/q-1;;;;;+2;+1/t10-,11-;;;;;;/m0....../s1
InChIKeyRKSUMLXPOMIREZ-VAHLXTIVSA-N
XLogP6.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.23
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 10746218?
The IUPAC name of CID 10746218 (CID 10746218) is not available.
What is the SMILES notation for CID 10746218?
The canonical SMILES for CID 10746218 is CCCC[Sn+](CCCC)CCCC.COC[C@@H]1CCO[C@H]([C]2[C-][CH][CH][CH]2)O1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 10746218?
The InChIKey is RKSUMLXPOMIREZ-VAHLXTIVSA-N. The full InChI is InChI=1S/C11H14O3.C5H5.3C4H9.Fe.Sn/c1-12-8-10-6-7-13-11(14-10)9-4-2-3-5-9;1-2-4-5-3-1;3*1-3-4-2;;/h2-4,10-11H,6-8H2,1H3;1-5H;3*1,3-4H2,2H3;;/q-1;;;;;+2;+1/t10-,11-;;;;;;/m0....../s1.
What are the key properties of CID 10746218?
CID 10746218 has a molecular weight of 605.23 g/mol, XLogP of 6.95, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10746218 is sourced from PubChem (CID 10746218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).