CID 18764287

C13H28BN2 — CID 18764287

IUPAC—
SMILESCCC[N+](CCC)(CCC)CCC.[B-]C#N
InChIInChI=1S/C12H28N.CBN/c1-5-9-13(10-6-2,11-7-3)12-8-4;2-1-3/h5-12H2,1-4H3;/q+1;-1
InChIKeyFZHMNAZRASOJEK-UHFFFAOYSA-N
MW223.19 g/mol
LogP3.08
Rot. Bonds8

About CID 18764287

CID 18764287 (PubChem CID 18764287) has the molecular formula C13H28BN2 and a molecular weight of 223.19 g/mol.

Molecular Properties

Compound NameCID 18764287
PubChem CID18764287
Molecular FormulaC13H28BN2
Molecular Weight223.19 g/mol
Exact Mass223.23
IUPAC Name—
SMILESCCC[N+](CCC)(CCC)CCC.[B-]C#N
InChIInChI=1S/C12H28N.CBN/c1-5-9-13(10-6-2,11-7-3)12-8-4;2-1-3/h5-12H2,1-4H3;/q+1;-1
InChIKeyFZHMNAZRASOJEK-UHFFFAOYSA-N
XLogP3.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 53.08
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 18764287?
The IUPAC name of CID 18764287 (CID 18764287) is not available.
What is the SMILES notation for CID 18764287?
The canonical SMILES for CID 18764287 is CCC[N+](CCC)(CCC)CCC.[B-]C#N.
What is the InChIKey of CID 18764287?
The InChIKey is FZHMNAZRASOJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N.CBN/c1-5-9-13(10-6-2,11-7-3)12-8-4;2-1-3/h5-12H2,1-4H3;/q+1;-1.
What are the key properties of CID 18764287?
CID 18764287 has a molecular weight of 223.19 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 18764287 is sourced from PubChem (CID 18764287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).