CID 164574768

C22H44BNO2 — CID 164574768

IUPAC—
SMILES[B]CCC(C)(C)CC(C)(C)C(=C)NCCC(C)OCCC(C)(C)OCC
InChIInChI=1S/C22H44BNO2/c1-10-26-22(8,9)13-16-25-18(2)11-15-24-19(3)21(6,7)17-20(4,5)12-14-23/h18,24H,3,10-17H2,1-2,4-9H3
InChIKeyHMCVCVKTWSRFHE-UHFFFAOYSA-N
MW365.41 g/mol
LogP5.51
Rot. Bonds15

About CID 164574768

CID 164574768 (PubChem CID 164574768) has the molecular formula C22H44BNO2 and a molecular weight of 365.41 g/mol.

Molecular Properties

Compound NameCID 164574768
PubChem CID164574768
Molecular FormulaC22H44BNO2
Molecular Weight365.41 g/mol
Exact Mass365.35
IUPAC Name—
SMILES[B]CCC(C)(C)CC(C)(C)C(=C)NCCC(C)OCCC(C)(C)OCC
InChIInChI=1S/C22H44BNO2/c1-10-26-22(8,9)13-16-25-18(2)11-15-24-19(3)21(6,7)17-20(4,5)12-14-23/h18,24H,3,10-17H2,1-2,4-9H3
InChIKeyHMCVCVKTWSRFHE-UHFFFAOYSA-N
XLogP5.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.41
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 164574768?
The IUPAC name of CID 164574768 (CID 164574768) is not available.
What is the SMILES notation for CID 164574768?
The canonical SMILES for CID 164574768 is [B]CCC(C)(C)CC(C)(C)C(=C)NCCC(C)OCCC(C)(C)OCC.
What is the InChIKey of CID 164574768?
The InChIKey is HMCVCVKTWSRFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44BNO2/c1-10-26-22(8,9)13-16-25-18(2)11-15-24-19(3)21(6,7)17-20(4,5)12-14-23/h18,24H,3,10-17H2,1-2,4-9H3.
What are the key properties of CID 164574768?
CID 164574768 has a molecular weight of 365.41 g/mol, XLogP of 5.51, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164574768 is sourced from PubChem (CID 164574768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).