CID 177448300

C28H43BrNO2SSi+ — CID 177448300

IUPAC—
SMILESCC[Si](CC)(CC)O[C@@H](c1ccc(Br)cc1)[C@H](/C=C(\C)[S+](=O)(c1ccccc1)N(C)C)C(C)C
InChIInChI=1S/C28H43BrNO2SSi/c1-9-34(10-2,11-3)32-28(24-17-19-25(29)20-18-24)27(22(4)5)21-23(6)33(31,30(7)8)26-15-13-12-14-16-26/h12-22,27-28H,9-11H2,1-8H3/q+1/b23-21+/t27-,28+,33?/m1/s1
InChIKeyQYTITDASLWUWLU-MHDAJJFLSA-N
MW565.71 g/mol
LogP8.72
Rot. Bonds12

About CID 177448300

CID 177448300 (PubChem CID 177448300) has the molecular formula C28H43BrNO2SSi+ and a molecular weight of 565.71 g/mol.

Molecular Properties

Compound NameCID 177448300
PubChem CID177448300
Molecular FormulaC28H43BrNO2SSi+
Molecular Weight565.71 g/mol
Exact Mass564.20
IUPAC Name—
SMILESCC[Si](CC)(CC)O[C@@H](c1ccc(Br)cc1)[C@H](/C=C(\C)[S+](=O)(c1ccccc1)N(C)C)C(C)C
InChIInChI=1S/C28H43BrNO2SSi/c1-9-34(10-2,11-3)32-28(24-17-19-25(29)20-18-24)27(22(4)5)21-23(6)33(31,30(7)8)26-15-13-12-14-16-26/h12-22,27-28H,9-11H2,1-8H3/q+1/b23-21+/t27-,28+,33?/m1/s1
InChIKeyQYTITDASLWUWLU-MHDAJJFLSA-N
XLogP8.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 177448300 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 177448300?
The IUPAC name of CID 177448300 (CID 177448300) is not available.
What is the SMILES notation for CID 177448300?
The canonical SMILES for CID 177448300 is CC[Si](CC)(CC)O[C@@H](c1ccc(Br)cc1)[C@H](/C=C(\C)[S+](=O)(c1ccccc1)N(C)C)C(C)C.
What is the InChIKey of CID 177448300?
The InChIKey is QYTITDASLWUWLU-MHDAJJFLSA-N. The full InChI is InChI=1S/C28H43BrNO2SSi/c1-9-34(10-2,11-3)32-28(24-17-19-25(29)20-18-24)27(22(4)5)21-23(6)33(31,30(7)8)26-15-13-12-14-16-26/h12-22,27-28H,9-11H2,1-8H3/q+1/b23-21+/t27-,28+,33?/m1/s1.
What are the key properties of CID 177448300?
CID 177448300 has a molecular weight of 565.71 g/mol, XLogP of 8.72, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177448300 is sourced from PubChem (CID 177448300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).