CID 164851800

C33H70ClNO2Si — CID 164851800

IUPAC—
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCC[Si]C(OCC)OCC.[Cl-]
InChIInChI=1S/C33H70NO2Si.ClH/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-30-34(4,5)31-28-25-22-23-26-29-32-37-33(35-7-2)36-8-3;/h33H,6-32H2,1-5H3;1H/q+1;/p-1
InChIKeyNEPFPGUBXMFJQP-UHFFFAOYSA-M
MW576.47 g/mol
LogP7.15
Rot. Bonds31

About CID 164851800

CID 164851800 (PubChem CID 164851800) has the molecular formula C33H70ClNO2Si and a molecular weight of 576.47 g/mol.

Molecular Properties

Compound NameCID 164851800
PubChem CID164851800
Molecular FormulaC33H70ClNO2Si
Molecular Weight576.47 g/mol
Exact Mass575.49
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCC[Si]C(OCC)OCC.[Cl-]
InChIInChI=1S/C33H70NO2Si.ClH/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-30-34(4,5)31-28-25-22-23-26-29-32-37-33(35-7-2)36-8-3;/h33H,6-32H2,1-5H3;1H/q+1;/p-1
InChIKeyNEPFPGUBXMFJQP-UHFFFAOYSA-M
XLogP7.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.47
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

hexyl-icosyl-dimethylazanium chloride
CID 141083999
decyl-hexyl-dimethylazanium chloride
CID 19369138
bis(hexadecyl-dimethyl-octadecylazanium) dichloride
CID 141075415
decyl-dimethyl-nonylazanium chloride
CID 23185420
heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 175704870
hexatriacontyl-hexyl-dimethylazanium
CID 141487817
dodecyl-dimethyl-undecylazanium
CID 21491028
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280

Frequently Asked Questions

What is the IUPAC name of CID 164851800?
The IUPAC name of CID 164851800 (CID 164851800) is not available.
What is the SMILES notation for CID 164851800?
The canonical SMILES for CID 164851800 is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCC[Si]C(OCC)OCC.[Cl-].
What is the InChIKey of CID 164851800?
The InChIKey is NEPFPGUBXMFJQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H70NO2Si.ClH/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-24-27-30-34(4,5)31-28-25-22-23-26-29-32-37-33(35-7-2)36-8-3;/h33H,6-32H2,1-5H3;1H/q+1;/p-1.
What are the key properties of CID 164851800?
CID 164851800 has a molecular weight of 576.47 g/mol, XLogP of 7.15, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164851800 is sourced from PubChem (CID 164851800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).