CID 157068712

C17H40B4N2O2 — CID 157068712

IUPAC—
SMILESC.[B][B][N+](C)(C)COC(=C)CC.[B][B][N+](C)(C)COC(=C)CC.[CH3-].[CH3-]
InChIInChI=1S/2C7H15B2NO.CH4.2CH3/c2*1-5-7(2)11-6-10(3,4)9-8;;;/h2*2,5-6H2,1,3-4H3;1H4;2*1H3/q2*+1;;2*-1
InChIKeyPGZWAMMXJWEHRL-UHFFFAOYSA-N
MW347.77 g/mol
LogP2.86
Rot. Bonds10

About CID 157068712

CID 157068712 (PubChem CID 157068712) has the molecular formula C17H40B4N2O2 and a molecular weight of 347.77 g/mol.

Molecular Properties

Compound NameCID 157068712
PubChem CID157068712
Molecular FormulaC17H40B4N2O2
Molecular Weight347.77 g/mol
Exact Mass348.35
IUPAC Name—
SMILESC.[B][B][N+](C)(C)COC(=C)CC.[B][B][N+](C)(C)COC(=C)CC.[CH3-].[CH3-]
InChIInChI=1S/2C7H15B2NO.CH4.2CH3/c2*1-5-7(2)11-6-10(3,4)9-8;;;/h2*2,5-6H2,1,3-4H3;1H4;2*1H3/q2*+1;;2*-1
InChIKeyPGZWAMMXJWEHRL-UHFFFAOYSA-N
XLogP2.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 52.86
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 157068712?
The IUPAC name of CID 157068712 (CID 157068712) is not available.
What is the SMILES notation for CID 157068712?
The canonical SMILES for CID 157068712 is C.[B][B][N+](C)(C)COC(=C)CC.[B][B][N+](C)(C)COC(=C)CC.[CH3-].[CH3-].
What is the InChIKey of CID 157068712?
The InChIKey is PGZWAMMXJWEHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H15B2NO.CH4.2CH3/c2*1-5-7(2)11-6-10(3,4)9-8;;;/h2*2,5-6H2,1,3-4H3;1H4;2*1H3/q2*+1;;2*-1.
What are the key properties of CID 157068712?
CID 157068712 has a molecular weight of 347.77 g/mol, XLogP of 2.86, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157068712 is sourced from PubChem (CID 157068712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).