CID 68786678

C18H27BNO2 — CID 68786678

IUPAC—
SMILESO[B]O.c1cc(N(C2CCCCC2)C2CCCCC2)c2cc1-2
InChIInChI=1S/C18H25N.BH2O2/c1-3-7-15(8-4-1)19(16-9-5-2-6-10-16)18-12-11-14-13-17(14)18;2-1-3/h11-13,15-16H,1-10H2;2-3H
InChIKeyHMXINQLDERSVQO-UHFFFAOYSA-N
MW300.23 g/mol
LogP3.64
Rot. Bonds3

About CID 68786678

CID 68786678 (PubChem CID 68786678) has the molecular formula C18H27BNO2 and a molecular weight of 300.23 g/mol.

Molecular Properties

Compound NameCID 68786678
PubChem CID68786678
Molecular FormulaC18H27BNO2
Molecular Weight300.23 g/mol
Exact Mass300.21
IUPAC Name—
SMILESO[B]O.c1cc(N(C2CCCCC2)C2CCCCC2)c2cc1-2
InChIInChI=1S/C18H25N.BH2O2/c1-3-7-15(8-4-1)19(16-9-5-2-6-10-16)18-12-11-14-13-17(14)18;2-1-3/h11-13,15-16H,1-10H2;2-3H
InChIKeyHMXINQLDERSVQO-UHFFFAOYSA-N
XLogP3.64
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 68786678?
The IUPAC name of CID 68786678 (CID 68786678) is not available.
What is the SMILES notation for CID 68786678?
The canonical SMILES for CID 68786678 is O[B]O.c1cc(N(C2CCCCC2)C2CCCCC2)c2cc1-2.
What is the InChIKey of CID 68786678?
The InChIKey is HMXINQLDERSVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N.BH2O2/c1-3-7-15(8-4-1)19(16-9-5-2-6-10-16)18-12-11-14-13-17(14)18;2-1-3/h11-13,15-16H,1-10H2;2-3H.
What are the key properties of CID 68786678?
CID 68786678 has a molecular weight of 300.23 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68786678 is sourced from PubChem (CID 68786678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).