CID 158831689

C15H34B4N2O2 — CID 158831689

IUPAC—
SMILESC.[B][B]N(C)COC(=C)CC.[B][B][N+](C)(C)COC(=C)CC.[CH3-]
InChIInChI=1S/C7H15B2NO.C6H12B2NO.CH4.CH3/c1-5-7(2)11-6-10(3,4)9-8;1-4-6(2)10-5-9(3)8-7;;/h2,5-6H2,1,3-4H3;2,4-5H2,1,3H3;1H4;1H3/q+1;;;-1
InChIKeyCUENUHCYETZZQJ-UHFFFAOYSA-N
MW317.70 g/mol
LogP2.27
Rot. Bonds10

About CID 158831689

CID 158831689 (PubChem CID 158831689) has the molecular formula C15H34B4N2O2 and a molecular weight of 317.70 g/mol.

Molecular Properties

Compound NameCID 158831689
PubChem CID158831689
Molecular FormulaC15H34B4N2O2
Molecular Weight317.70 g/mol
Exact Mass318.30
IUPAC Name—
SMILESC.[B][B]N(C)COC(=C)CC.[B][B][N+](C)(C)COC(=C)CC.[CH3-]
InChIInChI=1S/C7H15B2NO.C6H12B2NO.CH4.CH3/c1-5-7(2)11-6-10(3,4)9-8;1-4-6(2)10-5-9(3)8-7;;/h2,5-6H2,1,3-4H3;2,4-5H2,1,3H3;1H4;1H3/q+1;;;-1
InChIKeyCUENUHCYETZZQJ-UHFFFAOYSA-N
XLogP2.27
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.70
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158831689?
The IUPAC name of CID 158831689 (CID 158831689) is not available.
What is the SMILES notation for CID 158831689?
The canonical SMILES for CID 158831689 is C.[B][B]N(C)COC(=C)CC.[B][B][N+](C)(C)COC(=C)CC.[CH3-].
What is the InChIKey of CID 158831689?
The InChIKey is CUENUHCYETZZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15B2NO.C6H12B2NO.CH4.CH3/c1-5-7(2)11-6-10(3,4)9-8;1-4-6(2)10-5-9(3)8-7;;/h2,5-6H2,1,3-4H3;2,4-5H2,1,3H3;1H4;1H3/q+1;;;-1.
What are the key properties of CID 158831689?
CID 158831689 has a molecular weight of 317.70 g/mol, XLogP of 2.27, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158831689 is sourced from PubChem (CID 158831689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).