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'}

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Related Compounds

(2S,3S)-3-(4-bromophenyl)-2-methyl-3-triethylsilyloxypropanal
CID 135019858
ethyl (2S,3S,4R,5S)-3-hydroxy-2,4-dimethyl-5-phenyl-5-triethylsilyloxypentanoate
CID 132570563
[ethoxy(phenyl)methoxy]-triethylsilane
CID 139842953
1-bromo-4-[(1R)-1-ethoxy-2-methylpropyl]benzene
CID 124500582
(2S)-1-phenyl-2-[(S)-phenyl(triethylsilyloxy)methyl]butan-1-one
CID 101269774
(3S)-3-phenyl-3-triethylsilyloxypropanal
CID 10923425
[(1S,2S)-1,2-bis(4-bromophenyl)-2-[methyl(diphenyl)silyl]oxyethoxy]-methyl-diphenylsilane
CID 102172487
2-(4-bromophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]acetic acid
CID 103664223
(3R)-5-phenyl-3-triethylsilyloxypentanal
CID 87401786
CID 139733237
CID 139733237
N-[1-(4-bromophenyl)ethyl]-N-methylbutanamide
CID 166191857
bromobenzene;N,N-dimethylformamide
CID 88804886

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).