CID 58999337

C28H37NO5Si2 — CID 58999337

IUPAC—
SMILESC=C(C)C(=O)OCCC[Si]O[Si](CCCOCCN1CCCC1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H37NO5Si2/c1-24(2)28(31)33-20-10-22-35-34-36(25-12-5-3-6-13-25,26-14-7-4-8-15-26)23-11-19-32-21-18-29-17-9-16-27(29)30/h3-8,12-15H,1,9-11,16-23H2,2H3
InChIKeyITCOSCLNYNIXDW-UHFFFAOYSA-N
MW523.78 g/mol
LogP3.34
Rot. Bonds16

About CID 58999337

CID 58999337 (PubChem CID 58999337) has the molecular formula C28H37NO5Si2 and a molecular weight of 523.78 g/mol.

Molecular Properties

Compound NameCID 58999337
PubChem CID58999337
Molecular FormulaC28H37NO5Si2
Molecular Weight523.78 g/mol
Exact Mass523.22
IUPAC Name—
SMILESC=C(C)C(=O)OCCC[Si]O[Si](CCCOCCN1CCCC1=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H37NO5Si2/c1-24(2)28(31)33-20-10-22-35-34-36(25-12-5-3-6-13-25,26-14-7-4-8-15-26)23-11-19-32-21-18-29-17-9-16-27(29)30/h3-8,12-15H,1,9-11,16-23H2,2H3
InChIKeyITCOSCLNYNIXDW-UHFFFAOYSA-N
XLogP3.34
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.78
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58999337?
The IUPAC name of CID 58999337 (CID 58999337) is not available.
What is the SMILES notation for CID 58999337?
The canonical SMILES for CID 58999337 is C=C(C)C(=O)OCCC[Si]O[Si](CCCOCCN1CCCC1=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 58999337?
The InChIKey is ITCOSCLNYNIXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO5Si2/c1-24(2)28(31)33-20-10-22-35-34-36(25-12-5-3-6-13-25,26-14-7-4-8-15-26)23-11-19-32-21-18-29-17-9-16-27(29)30/h3-8,12-15H,1,9-11,16-23H2,2H3.
What are the key properties of CID 58999337?
CID 58999337 has a molecular weight of 523.78 g/mol, XLogP of 3.34, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58999337 is sourced from PubChem (CID 58999337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).