CID 160938222

C15H34B3N2O2 — CID 160938222

IUPAC—
SMILESC.[B]N(C)COC(=C)CC.[B][B][N+](C)(C)COC(=C)CC.[CH3-]
InChIInChI=1S/C7H15B2NO.C6H12BNO.CH4.CH3/c1-5-7(2)11-6-10(3,4)9-8;1-4-6(2)9-5-8(3)7;;/h2,5-6H2,1,3-4H3;2,4-5H2,1,3H3;1H4;1H3/q+1;;;-1
InChIKeyILCCPIOWMFMYEQ-UHFFFAOYSA-N
MW306.88 g/mol
LogP2.65
Rot. Bonds9

About CID 160938222

CID 160938222 (PubChem CID 160938222) has the molecular formula C15H34B3N2O2 and a molecular weight of 306.88 g/mol.

Molecular Properties

Compound NameCID 160938222
PubChem CID160938222
Molecular FormulaC15H34B3N2O2
Molecular Weight306.88 g/mol
Exact Mass307.29
IUPAC Name—
SMILESC.[B]N(C)COC(=C)CC.[B][B][N+](C)(C)COC(=C)CC.[CH3-]
InChIInChI=1S/C7H15B2NO.C6H12BNO.CH4.CH3/c1-5-7(2)11-6-10(3,4)9-8;1-4-6(2)9-5-8(3)7;;/h2,5-6H2,1,3-4H3;2,4-5H2,1,3H3;1H4;1H3/q+1;;;-1
InChIKeyILCCPIOWMFMYEQ-UHFFFAOYSA-N
XLogP2.65
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.88
LogP ≤ 52.65
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 160938222?
The IUPAC name of CID 160938222 (CID 160938222) is not available.
What is the SMILES notation for CID 160938222?
The canonical SMILES for CID 160938222 is C.[B]N(C)COC(=C)CC.[B][B][N+](C)(C)COC(=C)CC.[CH3-].
What is the InChIKey of CID 160938222?
The InChIKey is ILCCPIOWMFMYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15B2NO.C6H12BNO.CH4.CH3/c1-5-7(2)11-6-10(3,4)9-8;1-4-6(2)9-5-8(3)7;;/h2,5-6H2,1,3-4H3;2,4-5H2,1,3H3;1H4;1H3/q+1;;;-1.
What are the key properties of CID 160938222?
CID 160938222 has a molecular weight of 306.88 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160938222 is sourced from PubChem (CID 160938222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).