CID 58837322

C10H20BN2+ — CID 58837322

IUPAC—
SMILES[B]CN1CC2CC(C1)C[N+](C)(C)C2
InChIInChI=1S/C10H20BN2/c1-13(2)6-9-3-10(7-13)5-12(4-9)8-11/h9-10H,3-8H2,1-2H3/q+1
InChIKeyYCNPAFGNVBFOGT-UHFFFAOYSA-N
MW179.10 g/mol
LogP0.14
Rot. Bonds1

About CID 58837322

CID 58837322 (PubChem CID 58837322) has the molecular formula C10H20BN2+ and a molecular weight of 179.10 g/mol.

Molecular Properties

Compound NameCID 58837322
PubChem CID58837322
Molecular FormulaC10H20BN2+
Molecular Weight179.10 g/mol
Exact Mass179.17
IUPAC Name—
SMILES[B]CN1CC2CC(C1)C[N+](C)(C)C2
InChIInChI=1S/C10H20BN2/c1-13(2)6-9-3-10(7-13)5-12(4-9)8-11/h9-10H,3-8H2,1-2H3/q+1
InChIKeyYCNPAFGNVBFOGT-UHFFFAOYSA-N
XLogP0.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.10
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58837322?
The IUPAC name of CID 58837322 (CID 58837322) is not available.
What is the SMILES notation for CID 58837322?
The canonical SMILES for CID 58837322 is [B]CN1CC2CC(C1)C[N+](C)(C)C2.
What is the InChIKey of CID 58837322?
The InChIKey is YCNPAFGNVBFOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BN2/c1-13(2)6-9-3-10(7-13)5-12(4-9)8-11/h9-10H,3-8H2,1-2H3/q+1.
What are the key properties of CID 58837322?
CID 58837322 has a molecular weight of 179.10 g/mol, XLogP of 0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58837322 is sourced from PubChem (CID 58837322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).