cyclohex-2-en-1-yloxy(dioxido)borane;bis(dimethyl(phenyl)azanium)

C22H33BN2O3 — CID 139836069

IUPACcyclohex-2-en-1-yloxy(dioxido)borane;bis(dimethyl(phenyl)azanium)
SMILESC[NH+](C)c1ccccc1.C[NH+](C)c1ccccc1.[O-]B([O-])OC1C=CCCC1
InChIInChI=1S/2C8H11N.C6H9BO3/c2*1-9(2)8-6-4-3-5-7-8;8-7(9)10-6-4-2-1-3-5-6/h2*3-7H,1-2H3;2,4,6H,1,3,5H2/q;;-2/p+2
InChIKeyYKGLJNICLLCIHV-UHFFFAOYSA-P
MW384.33 g/mol
LogP-0.26
Rot. Bonds4

About cyclohex-2-en-1-yloxy(dioxido)borane;bis(dimethyl(phenyl)azanium)

cyclohex-2-en-1-yloxy(dioxido)borane;bis(dimethyl(phenyl)azanium) (PubChem CID 139836069) has the molecular formula C22H33BN2O3 and a molecular weight of 384.33 g/mol. Its IUPAC name is cyclohex-2-en-1-yloxy(dioxido)borane;bis(dimethyl(phenyl)azanium).

Molecular Properties

Compound Namecyclohex-2-en-1-yloxy(dioxido)borane;bis(dimethyl(phenyl)azanium)
PubChem CID139836069
Molecular FormulaC22H33BN2O3
Molecular Weight384.33 g/mol
Exact Mass384.26
IUPAC Namecyclohex-2-en-1-yloxy(dioxido)borane;bis(dimethyl(phenyl)azanium)
SMILESC[NH+](C)c1ccccc1.C[NH+](C)c1ccccc1.[O-]B([O-])OC1C=CCCC1
InChIInChI=1S/2C8H11N.C6H9BO3/c2*1-9(2)8-6-4-3-5-7-8;8-7(9)10-6-4-2-1-3-5-6/h2*3-7H,1-2H3;2,4,6H,1,3,5H2/q;;-2/p+2
InChIKeyYKGLJNICLLCIHV-UHFFFAOYSA-P
XLogP-0.26
TPSA64.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohex-2-en-1-yloxy(dioxido)borane;bis(dimethyl(phenyl)azanium)?
The IUPAC name of cyclohex-2-en-1-yloxy(dioxido)borane;bis(dimethyl(phenyl)azanium) (CID 139836069) is cyclohex-2-en-1-yloxy(dioxido)borane;bis(dimethyl(phenyl)azanium).
What is the SMILES notation for cyclohex-2-en-1-yloxy(dioxido)borane;bis(dimethyl(phenyl)azanium)?
The canonical SMILES for cyclohex-2-en-1-yloxy(dioxido)borane;bis(dimethyl(phenyl)azanium) is C[NH+](C)c1ccccc1.C[NH+](C)c1ccccc1.[O-]B([O-])OC1C=CCCC1.
What is the InChIKey of cyclohex-2-en-1-yloxy(dioxido)borane;bis(dimethyl(phenyl)azanium)?
The InChIKey is YKGLJNICLLCIHV-UHFFFAOYSA-P. The full InChI is InChI=1S/2C8H11N.C6H9BO3/c2*1-9(2)8-6-4-3-5-7-8;8-7(9)10-6-4-2-1-3-5-6/h2*3-7H,1-2H3;2,4,6H,1,3,5H2/q;;-2/p+2.
What are the key properties of cyclohex-2-en-1-yloxy(dioxido)borane;bis(dimethyl(phenyl)azanium)?
cyclohex-2-en-1-yloxy(dioxido)borane;bis(dimethyl(phenyl)azanium) has a molecular weight of 384.33 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-2-en-1-yloxy(dioxido)borane;bis(dimethyl(phenyl)azanium) is sourced from PubChem (CID 139836069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).