CID 59977757

C13H19BN4+ — CID 59977757

IUPAC—
SMILESCC1=C2CN([B]N(C)C)CC[N+]23C=CC=CC3=N1
InChIInChI=1S/C13H19BN4/c1-11-12-10-17(14-16(2)3)7-9-18(12)8-5-4-6-13(18)15-11/h4-6,8H,7,9-10H2,1-3H3/q+1
InChIKeyJIEWLYVFHZDKTB-UHFFFAOYSA-N
MW242.14 g/mol
LogP0.94
Rot. Bonds2

About CID 59977757

CID 59977757 (PubChem CID 59977757) has the molecular formula C13H19BN4+ and a molecular weight of 242.14 g/mol.

Molecular Properties

Compound NameCID 59977757
PubChem CID59977757
Molecular FormulaC13H19BN4+
Molecular Weight242.14 g/mol
Exact Mass242.17
IUPAC Name—
SMILESCC1=C2CN([B]N(C)C)CC[N+]23C=CC=CC3=N1
InChIInChI=1S/C13H19BN4/c1-11-12-10-17(14-16(2)3)7-9-18(12)8-5-4-6-13(18)15-11/h4-6,8H,7,9-10H2,1-3H3/q+1
InChIKeyJIEWLYVFHZDKTB-UHFFFAOYSA-N
XLogP0.94
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.14
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 59977757?
The IUPAC name of CID 59977757 (CID 59977757) is not available.
What is the SMILES notation for CID 59977757?
The canonical SMILES for CID 59977757 is CC1=C2CN([B]N(C)C)CC[N+]23C=CC=CC3=N1.
What is the InChIKey of CID 59977757?
The InChIKey is JIEWLYVFHZDKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BN4/c1-11-12-10-17(14-16(2)3)7-9-18(12)8-5-4-6-13(18)15-11/h4-6,8H,7,9-10H2,1-3H3/q+1.
What are the key properties of CID 59977757?
CID 59977757 has a molecular weight of 242.14 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59977757 is sourced from PubChem (CID 59977757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).