CID 153493846

C13H19B2N4- — CID 153493846

IUPAC—
SMILES[B-]N1CCN2CC[N+]([B-])(CC2)Cc2cccc(n2)C1
InChIInChI=1S/C13H19B2N4/c14-18-5-4-17-6-8-19(15,9-7-17)11-13-3-1-2-12(10-18)16-13/h1-3H,4-11H2/q-1
InChIKeyXDKHDBLVPHOPON-UHFFFAOYSA-N
MW252.95 g/mol
LogP-0.30
Rot. Bonds

About CID 153493846

CID 153493846 (PubChem CID 153493846) has the molecular formula C13H19B2N4- and a molecular weight of 252.95 g/mol.

Molecular Properties

Compound NameCID 153493846
PubChem CID153493846
Molecular FormulaC13H19B2N4-
Molecular Weight252.95 g/mol
Exact Mass253.18
IUPAC Name—
SMILES[B-]N1CCN2CC[N+]([B-])(CC2)Cc2cccc(n2)C1
InChIInChI=1S/C13H19B2N4/c14-18-5-4-17-6-8-19(15,9-7-17)11-13-3-1-2-12(10-18)16-13/h1-3H,4-11H2/q-1
InChIKeyXDKHDBLVPHOPON-UHFFFAOYSA-N
XLogP-0.30
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.95
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 153493846 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 153493846?
The IUPAC name of CID 153493846 (CID 153493846) is not available.
What is the SMILES notation for CID 153493846?
The canonical SMILES for CID 153493846 is [B-]N1CCN2CC[N+]([B-])(CC2)Cc2cccc(n2)C1.
What is the InChIKey of CID 153493846?
The InChIKey is XDKHDBLVPHOPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19B2N4/c14-18-5-4-17-6-8-19(15,9-7-17)11-13-3-1-2-12(10-18)16-13/h1-3H,4-11H2/q-1.
What are the key properties of CID 153493846?
CID 153493846 has a molecular weight of 252.95 g/mol, XLogP of -0.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153493846 is sourced from PubChem (CID 153493846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).