CID 159971751

C14H42B3N3O3 — CID 159971751

IUPAC—
SMILESCC.CC1CO1.CC1CO1.CN.CN.CNCC(C)O.[2H][B].[2H][B].[2H][B]
InChIInChI=1S/C4H11NO.2C3H6O.C2H6.2CH5N.3BH/c1-4(6)3-5-2;2*1-3-2-4-3;3*1-2;;;/h4-6H,3H2,1-2H3;2*3H,2H2,1H3;1-2H3;2*2H2,1H3;3*1H/i;;;;;;3*1D
InChIKeyNOOQNPLYFIUJPR-HZPOKPASSA-N
MW335.96 g/mol
LogP-1.37
Rot. Bonds2

About CID 159971751

CID 159971751 (PubChem CID 159971751) has the molecular formula C14H42B3N3O3 and a molecular weight of 335.96 g/mol.

Molecular Properties

Compound NameCID 159971751
PubChem CID159971751
Molecular FormulaC14H42B3N3O3
Molecular Weight335.96 g/mol
Exact Mass336.37
IUPAC Name—
SMILESCC.CC1CO1.CC1CO1.CN.CN.CNCC(C)O.[2H][B].[2H][B].[2H][B]
InChIInChI=1S/C4H11NO.2C3H6O.C2H6.2CH5N.3BH/c1-4(6)3-5-2;2*1-3-2-4-3;3*1-2;;;/h4-6H,3H2,1-2H3;2*3H,2H2,1H3;1-2H3;2*2H2,1H3;3*1H/i;;;;;;3*1D
InChIKeyNOOQNPLYFIUJPR-HZPOKPASSA-N
XLogP-1.37
TPSA109.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.96
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 159971751 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159971751?
The IUPAC name of CID 159971751 (CID 159971751) is not available.
What is the SMILES notation for CID 159971751?
The canonical SMILES for CID 159971751 is CC.CC1CO1.CC1CO1.CN.CN.CNCC(C)O.[2H][B].[2H][B].[2H][B].
What is the InChIKey of CID 159971751?
The InChIKey is NOOQNPLYFIUJPR-HZPOKPASSA-N. The full InChI is InChI=1S/C4H11NO.2C3H6O.C2H6.2CH5N.3BH/c1-4(6)3-5-2;2*1-3-2-4-3;3*1-2;;;/h4-6H,3H2,1-2H3;2*3H,2H2,1H3;1-2H3;2*2H2,1H3;3*1H/i;;;;;;3*1D.
What are the key properties of CID 159971751?
CID 159971751 has a molecular weight of 335.96 g/mol, XLogP of -1.37, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159971751 is sourced from PubChem (CID 159971751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).