CID 57012290

C27H59NO2Si+ — CID 57012290

IUPAC—
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OCC)OCC
InChIInChI=1S/C27H59NO2Si/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(4,5)26-24-27-31(29-7-2)30-8-3/h6-27H2,1-5H3/q+1
InChIKeyUBLNORRVJWRDKM-UHFFFAOYSA-N
MW457.86 g/mol
LogP8.28
Rot. Bonds25

About CID 57012290

CID 57012290 (PubChem CID 57012290) has the molecular formula C27H59NO2Si+ and a molecular weight of 457.86 g/mol.

Molecular Properties

Compound NameCID 57012290
PubChem CID57012290
Molecular FormulaC27H59NO2Si+
Molecular Weight457.86 g/mol
Exact Mass457.43
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OCC)OCC
InChIInChI=1S/C27H59NO2Si/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(4,5)26-24-27-31(29-7-2)30-8-3/h6-27H2,1-5H3/q+1
InChIKeyUBLNORRVJWRDKM-UHFFFAOYSA-N
XLogP8.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.86
LogP ≤ 58.28
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

dodecyl-dimethyl-undecylazanium
CID 21491028
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
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
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
decyl-heptadecyl-dimethylazanium
CID 22158969
decyl-[5-[decyl(dimethyl)azaniumyl]pentyl]-dimethylazanium
CID 12958282
dimethyl-pentyl-tridecylazanium
CID 160884159
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413

Frequently Asked Questions

What is the IUPAC name of CID 57012290?
The IUPAC name of CID 57012290 (CID 57012290) is not available.
What is the SMILES notation for CID 57012290?
The canonical SMILES for CID 57012290 is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OCC)OCC.
What is the InChIKey of CID 57012290?
The InChIKey is UBLNORRVJWRDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H59NO2Si/c1-6-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-28(4,5)26-24-27-31(29-7-2)30-8-3/h6-27H2,1-5H3/q+1.
What are the key properties of CID 57012290?
CID 57012290 has a molecular weight of 457.86 g/mol, XLogP of 8.28, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57012290 is sourced from PubChem (CID 57012290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).