CID 91020729

C14H26B3N2O2 — CID 91020729

IUPAC—
SMILESCC1CCN([C@H](C(=O)O)C2CCN(C)CC2)CC1.[B][B][B]
InChIInChI=1S/C14H26N2O2.B3/c1-11-3-9-16(10-4-11)13(14(17)18)12-5-7-15(2)8-6-12;1-3-2/h11-13H,3-10H2,1-2H3,(H,17,18);/t13-;/m0./s1
InChIKeyQFYKNPYULGGDKT-ZOWNYOTGSA-N
MW286.81 g/mol
LogP0.37
Rot. Bonds3

About CID 91020729

CID 91020729 (PubChem CID 91020729) has the molecular formula C14H26B3N2O2 and a molecular weight of 286.81 g/mol.

Molecular Properties

Compound NameCID 91020729
PubChem CID91020729
Molecular FormulaC14H26B3N2O2
Molecular Weight286.81 g/mol
Exact Mass287.23
IUPAC Name—
SMILESCC1CCN([C@H](C(=O)O)C2CCN(C)CC2)CC1.[B][B][B]
InChIInChI=1S/C14H26N2O2.B3/c1-11-3-9-16(10-4-11)13(14(17)18)12-5-7-15(2)8-6-12;1-3-2/h11-13H,3-10H2,1-2H3,(H,17,18);/t13-;/m0./s1
InChIKeyQFYKNPYULGGDKT-ZOWNYOTGSA-N
XLogP0.37
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 50.37
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 91020729?
The IUPAC name of CID 91020729 (CID 91020729) is not available.
What is the SMILES notation for CID 91020729?
The canonical SMILES for CID 91020729 is CC1CCN([C@H](C(=O)O)C2CCN(C)CC2)CC1.[B][B][B].
What is the InChIKey of CID 91020729?
The InChIKey is QFYKNPYULGGDKT-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H26N2O2.B3/c1-11-3-9-16(10-4-11)13(14(17)18)12-5-7-15(2)8-6-12;1-3-2/h11-13H,3-10H2,1-2H3,(H,17,18);/t13-;/m0./s1.
What are the key properties of CID 91020729?
CID 91020729 has a molecular weight of 286.81 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91020729 is sourced from PubChem (CID 91020729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).