CID 89037212

C17H23BN4O — CID 89037212

IUPAC—
SMILES[B]c1ccccc1CCCOc1cnc(N)nc1NCCCC
InChIInChI=1S/C17H23BN4O/c1-2-3-10-20-16-15(12-21-17(19)22-16)23-11-6-8-13-7-4-5-9-14(13)18/h4-5,7,9,12H,2-3,6,8,10-11H2,1H3,(H3,19,20,21,22)
InChIKeyGDFLLQSTQMTDQM-UHFFFAOYSA-N
MW310.21 g/mol
LogP2.08
Rot. Bonds9

About CID 89037212

CID 89037212 (PubChem CID 89037212) has the molecular formula C17H23BN4O and a molecular weight of 310.21 g/mol.

Molecular Properties

Compound NameCID 89037212
PubChem CID89037212
Molecular FormulaC17H23BN4O
Molecular Weight310.21 g/mol
Exact Mass310.20
IUPAC Name—
SMILES[B]c1ccccc1CCCOc1cnc(N)nc1NCCCC
InChIInChI=1S/C17H23BN4O/c1-2-3-10-20-16-15(12-21-17(19)22-16)23-11-6-8-13-7-4-5-9-14(13)18/h4-5,7,9,12H,2-3,6,8,10-11H2,1H3,(H3,19,20,21,22)
InChIKeyGDFLLQSTQMTDQM-UHFFFAOYSA-N
XLogP2.08
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89037212?
The IUPAC name of CID 89037212 (CID 89037212) is not available.
What is the SMILES notation for CID 89037212?
The canonical SMILES for CID 89037212 is [B]c1ccccc1CCCOc1cnc(N)nc1NCCCC.
What is the InChIKey of CID 89037212?
The InChIKey is GDFLLQSTQMTDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN4O/c1-2-3-10-20-16-15(12-21-17(19)22-16)23-11-6-8-13-7-4-5-9-14(13)18/h4-5,7,9,12H,2-3,6,8,10-11H2,1H3,(H3,19,20,21,22).
What are the key properties of CID 89037212?
CID 89037212 has a molecular weight of 310.21 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89037212 is sourced from PubChem (CID 89037212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).