CID 21305427

C11H22BN2O+ — CID 21305427

IUPAC—
SMILES[B]C1CC(C(C)=O)[NH+](C(C)C(C)NC)C1
InChIInChI=1S/C11H21BN2O/c1-7(13-4)8(2)14-6-10(12)5-11(14)9(3)15/h7-8,10-11,13H,5-6H2,1-4H3/p+1
InChIKeyYQQZVMVFLDPMCN-UHFFFAOYSA-O
MW209.12 g/mol
LogP-0.81
Rot. Bonds4

About CID 21305427

CID 21305427 (PubChem CID 21305427) has the molecular formula C11H22BN2O+ and a molecular weight of 209.12 g/mol.

Molecular Properties

Compound NameCID 21305427
PubChem CID21305427
Molecular FormulaC11H22BN2O+
Molecular Weight209.12 g/mol
Exact Mass209.18
IUPAC Name—
SMILES[B]C1CC(C(C)=O)[NH+](C(C)C(C)NC)C1
InChIInChI=1S/C11H21BN2O/c1-7(13-4)8(2)14-6-10(12)5-11(14)9(3)15/h7-8,10-11,13H,5-6H2,1-4H3/p+1
InChIKeyYQQZVMVFLDPMCN-UHFFFAOYSA-O
XLogP-0.81
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.12
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 21305427?
The IUPAC name of CID 21305427 (CID 21305427) is not available.
What is the SMILES notation for CID 21305427?
The canonical SMILES for CID 21305427 is [B]C1CC(C(C)=O)[NH+](C(C)C(C)NC)C1.
What is the InChIKey of CID 21305427?
The InChIKey is YQQZVMVFLDPMCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H21BN2O/c1-7(13-4)8(2)14-6-10(12)5-11(14)9(3)15/h7-8,10-11,13H,5-6H2,1-4H3/p+1.
What are the key properties of CID 21305427?
CID 21305427 has a molecular weight of 209.12 g/mol, XLogP of -0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21305427 is sourced from PubChem (CID 21305427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).