CID 134873842

C30H44FeNO2Si+ — CID 134873842

IUPAC—
SMILESCC(C(=O)[N+]1[CH][CH][CH][C]1CO[Si](C)(C)C(C)(C)C)c1ccccc1.C[C]1[C](C)[C](C)[C](C)[C]1C.[Fe]
InChIInChI=1S/C20H29NO2Si.C10H15.Fe/c1-16(17-11-8-7-9-12-17)19(22)21-14-10-13-18(21)15-23-24(5,6)20(2,3)4;1-6-7(2)9(4)10(5)8(6)3;/h7-14,16H,15H2,1-6H3;1-5H3;/q+1;;
InChIKeyRMMPJPQIAHOVDH-UHFFFAOYSA-N
MW534.62 g/mol
LogP7.56
Rot. Bonds5

About CID 134873842

CID 134873842 (PubChem CID 134873842) has the molecular formula C30H44FeNO2Si+ and a molecular weight of 534.62 g/mol.

Molecular Properties

Compound NameCID 134873842
PubChem CID134873842
Molecular FormulaC30H44FeNO2Si+
Molecular Weight534.62 g/mol
Exact Mass534.25
IUPAC Name—
SMILESCC(C(=O)[N+]1[CH][CH][CH][C]1CO[Si](C)(C)C(C)(C)C)c1ccccc1.C[C]1[C](C)[C](C)[C](C)[C]1C.[Fe]
InChIInChI=1S/C20H29NO2Si.C10H15.Fe/c1-16(17-11-8-7-9-12-17)19(22)21-14-10-13-18(21)15-23-24(5,6)20(2,3)4;1-6-7(2)9(4)10(5)8(6)3;/h7-14,16H,15H2,1-6H3;1-5H3;/q+1;;
InChIKeyRMMPJPQIAHOVDH-UHFFFAOYSA-N
XLogP7.56
TPSA32.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134873842?
The IUPAC name of CID 134873842 (CID 134873842) is not available.
What is the SMILES notation for CID 134873842?
The canonical SMILES for CID 134873842 is CC(C(=O)[N+]1[CH][CH][CH][C]1CO[Si](C)(C)C(C)(C)C)c1ccccc1.C[C]1[C](C)[C](C)[C](C)[C]1C.[Fe].
What is the InChIKey of CID 134873842?
The InChIKey is RMMPJPQIAHOVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2Si.C10H15.Fe/c1-16(17-11-8-7-9-12-17)19(22)21-14-10-13-18(21)15-23-24(5,6)20(2,3)4;1-6-7(2)9(4)10(5)8(6)3;/h7-14,16H,15H2,1-6H3;1-5H3;/q+1;;.
What are the key properties of CID 134873842?
CID 134873842 has a molecular weight of 534.62 g/mol, XLogP of 7.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134873842 is sourced from PubChem (CID 134873842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).