CID 161449138

C17H40B3N2O2 — CID 161449138

IUPAC—
SMILESC.[B][B][N+](C)(C)COC(=C)CC.[B][N+](C)(C)COC(=C)CC.[CH3-].[CH3-]
InChIInChI=1S/C7H15B2NO.C7H15BNO.CH4.2CH3/c1-5-7(2)11-6-10(3,4)9-8;1-5-7(2)10-6-9(3,4)8;;;/h2,5-6H2,1,3-4H3;2,5-6H2,1,3-4H3;1H4;2*1H3/q2*+1;;2*-1
InChIKeyFAIZVVVNYACOBW-UHFFFAOYSA-N
MW336.96 g/mol
LogP3.24
Rot. Bonds9

About CID 161449138

CID 161449138 (PubChem CID 161449138) has the molecular formula C17H40B3N2O2 and a molecular weight of 336.96 g/mol.

Molecular Properties

Compound NameCID 161449138
PubChem CID161449138
Molecular FormulaC17H40B3N2O2
Molecular Weight336.96 g/mol
Exact Mass337.34
IUPAC Name—
SMILESC.[B][B][N+](C)(C)COC(=C)CC.[B][N+](C)(C)COC(=C)CC.[CH3-].[CH3-]
InChIInChI=1S/C7H15B2NO.C7H15BNO.CH4.2CH3/c1-5-7(2)11-6-10(3,4)9-8;1-5-7(2)10-6-9(3,4)8;;;/h2,5-6H2,1,3-4H3;2,5-6H2,1,3-4H3;1H4;2*1H3/q2*+1;;2*-1
InChIKeyFAIZVVVNYACOBW-UHFFFAOYSA-N
XLogP3.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.96
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 161449138?
The IUPAC name of CID 161449138 (CID 161449138) is not available.
What is the SMILES notation for CID 161449138?
The canonical SMILES for CID 161449138 is C.[B][B][N+](C)(C)COC(=C)CC.[B][N+](C)(C)COC(=C)CC.[CH3-].[CH3-].
What is the InChIKey of CID 161449138?
The InChIKey is FAIZVVVNYACOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15B2NO.C7H15BNO.CH4.2CH3/c1-5-7(2)11-6-10(3,4)9-8;1-5-7(2)10-6-9(3,4)8;;;/h2,5-6H2,1,3-4H3;2,5-6H2,1,3-4H3;1H4;2*1H3/q2*+1;;2*-1.
What are the key properties of CID 161449138?
CID 161449138 has a molecular weight of 336.96 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161449138 is sourced from PubChem (CID 161449138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).