CID 89057789

C17H15BN5O2+ — CID 89057789

IUPAC—
SMILES[B]c1cnn2c(NCc3ccc[n+](OC)c3)cc(-c3ccco3)nc12
InChIInChI=1S/C17H15BN5O2/c1-24-22-6-2-4-12(11-22)9-19-16-8-14(15-5-3-7-25-15)21-17-13(18)10-20-23(16)17/h2-8,10-11,19H,9H2,1H3/q+1
InChIKeyHGOFSRXHOPKMGN-UHFFFAOYSA-N
MW332.15 g/mol
LogP0.74
Rot. Bonds5

About CID 89057789

CID 89057789 (PubChem CID 89057789) has the molecular formula C17H15BN5O2+ and a molecular weight of 332.15 g/mol.

Molecular Properties

Compound NameCID 89057789
PubChem CID89057789
Molecular FormulaC17H15BN5O2+
Molecular Weight332.15 g/mol
Exact Mass332.13
IUPAC Name—
SMILES[B]c1cnn2c(NCc3ccc[n+](OC)c3)cc(-c3ccco3)nc12
InChIInChI=1S/C17H15BN5O2/c1-24-22-6-2-4-12(11-22)9-19-16-8-14(15-5-3-7-25-15)21-17-13(18)10-20-23(16)17/h2-8,10-11,19H,9H2,1H3/q+1
InChIKeyHGOFSRXHOPKMGN-UHFFFAOYSA-N
XLogP0.74
TPSA68.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.15
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89057789?
The IUPAC name of CID 89057789 (CID 89057789) is not available.
What is the SMILES notation for CID 89057789?
The canonical SMILES for CID 89057789 is [B]c1cnn2c(NCc3ccc[n+](OC)c3)cc(-c3ccco3)nc12.
What is the InChIKey of CID 89057789?
The InChIKey is HGOFSRXHOPKMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BN5O2/c1-24-22-6-2-4-12(11-22)9-19-16-8-14(15-5-3-7-25-15)21-17-13(18)10-20-23(16)17/h2-8,10-11,19H,9H2,1H3/q+1.
What are the key properties of CID 89057789?
CID 89057789 has a molecular weight of 332.15 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89057789 is sourced from PubChem (CID 89057789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).