CID 23596931

C42H80NO6Si5+ — CID 23596931

IUPAC—
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(O[Si](OC)(O[Si]C)O[Si](C)(C)c1ccccc1)O[Si](C)(C)c1ccccc1
InChIInChI=1S/C42H80NO6Si5/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32-38-43(2,3)39-33-40-53(44-4,47-51(7,8)41-34-28-26-29-35-41)49-54(45-5,46-50-6)48-52(9,10)42-36-30-27-31-37-42/h26-31,34-37H,11-25,32-33,38-40H2,1-10H3/q+1
InChIKeyQUTOADMKGUCDOD-UHFFFAOYSA-N
MW835.53 g/mol
LogP10.34
Rot. Bonds33

About CID 23596931

CID 23596931 (PubChem CID 23596931) has the molecular formula C42H80NO6Si5+ and a molecular weight of 835.53 g/mol.

Molecular Properties

Compound NameCID 23596931
PubChem CID23596931
Molecular FormulaC42H80NO6Si5+
Molecular Weight835.53 g/mol
Exact Mass834.48
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(O[Si](OC)(O[Si]C)O[Si](C)(C)c1ccccc1)O[Si](C)(C)c1ccccc1
InChIInChI=1S/C42H80NO6Si5/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32-38-43(2,3)39-33-40-53(44-4,47-51(7,8)41-34-28-26-29-35-41)49-54(45-5,46-50-6)48-52(9,10)42-36-30-27-31-37-42/h26-31,34-37H,11-25,32-33,38-40H2,1-10H3/q+1
InChIKeyQUTOADMKGUCDOD-UHFFFAOYSA-N
XLogP10.34
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.53
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 23596931?
The IUPAC name of CID 23596931 (CID 23596931) is not available.
What is the SMILES notation for CID 23596931?
The canonical SMILES for CID 23596931 is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(O[Si](OC)(O[Si]C)O[Si](C)(C)c1ccccc1)O[Si](C)(C)c1ccccc1.
What is the InChIKey of CID 23596931?
The InChIKey is QUTOADMKGUCDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80NO6Si5/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-32-38-43(2,3)39-33-40-53(44-4,47-51(7,8)41-34-28-26-29-35-41)49-54(45-5,46-50-6)48-52(9,10)42-36-30-27-31-37-42/h26-31,34-37H,11-25,32-33,38-40H2,1-10H3/q+1.
What are the key properties of CID 23596931?
CID 23596931 has a molecular weight of 835.53 g/mol, XLogP of 10.34, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23596931 is sourced from PubChem (CID 23596931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).