CID 23596930

C42H80ClNO6Si5 — CID 23596930

IUPAC—
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(O[Si](OC)(O[Si]C)O[Si](C)(C)c1ccccc1)O[Si](C)(C)c1ccccc1.[Cl-]
InChIInChI=1S/C42H80NO6Si5.ClH/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;1H/q+1;/p-1
InChIKeyZGRKHWMNIDLEMJ-UHFFFAOYSA-M
MW870.99 g/mol
LogP7.34
Rot. Bonds33

About CID 23596930

CID 23596930 (PubChem CID 23596930) has the molecular formula C42H80ClNO6Si5 and a molecular weight of 870.99 g/mol.

Molecular Properties

Compound NameCID 23596930
PubChem CID23596930
Molecular FormulaC42H80ClNO6Si5
Molecular Weight870.99 g/mol
Exact Mass869.45
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.[Cl-]
InChIInChI=1S/C42H80NO6Si5.ClH/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;1H/q+1;/p-1
InChIKeyZGRKHWMNIDLEMJ-UHFFFAOYSA-M
XLogP7.34
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.99
LogP ≤ 57.34
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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Related Compounds

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Dimethyl-octyl-(1-triphenylsilyloxyethyl)azanium bromide
CID 19839242
Didodecyl-methyl-(1-triphenylsilyloxyethyl)azanium iodide
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Dimethyl-octadecyl-(1-triphenylsilyloxyethyl)azanium fluoride
CID 19839275
1-[dimethoxy(phenyl)silyl]-N,N-bis[1-[dimethoxy(phenyl)silyl]propyl]propan-1-amine
CID 19902660
1-[dimethoxy(phenyl)silyl]-N-[1-[dimethoxy(phenyl)silyl]propyl]propan-1-amine
CID 19902663
N-[[di(icosyl)amino]-diphenylsilyl]-N-icosylicosan-1-amine
CID 20367115
3-[Dimethoxy(phenyl)silyl]propyl-dimethyl-octadecylazanium
CID 54096224
3-[dimethoxy(phenyl)silyl]-N-[3-[dimethoxy(phenyl)silyl]propyl]propan-1-amine
CID 54278661
3-[dimethoxy(phenyl)silyl]-N,N-bis[3-[dimethoxy(phenyl)silyl]propyl]propan-1-amine
CID 54289355
Dimethyl-octyl-(2-triphenylsilyloxyethyl)azanium
CID 54302893

Frequently Asked Questions

What is the IUPAC name of CID 23596930?
The IUPAC name of CID 23596930 (CID 23596930) is not available.
What is the SMILES notation for CID 23596930?
The canonical SMILES for CID 23596930 is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(O[Si](OC)(O[Si]C)O[Si](C)(C)c1ccccc1)O[Si](C)(C)c1ccccc1.[Cl-].
What is the InChIKey of CID 23596930?
The InChIKey is ZGRKHWMNIDLEMJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H80NO6Si5.ClH/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;1H/q+1;/p-1.
What are the key properties of CID 23596930?
CID 23596930 has a molecular weight of 870.99 g/mol, XLogP of 7.34, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23596930 is sourced from PubChem (CID 23596930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).