CID 123428464

C16H34BN3O — CID 123428464

IUPAC—
SMILES[B]C1CN(C(CNC)C(C)NCC)CC(C(C)CCC)O1
InChIInChI=1S/C16H34BN3O/c1-6-8-12(3)15-10-20(11-16(17)21-15)14(9-18-5)13(4)19-7-2/h12-16,18-19H,6-11H2,1-5H3
InChIKeyMQHPQUPIYSWIOK-UHFFFAOYSA-N
MW295.28 g/mol
LogP1.20
Rot. Bonds9

About CID 123428464

CID 123428464 (PubChem CID 123428464) has the molecular formula C16H34BN3O and a molecular weight of 295.28 g/mol.

Molecular Properties

Compound NameCID 123428464
PubChem CID123428464
Molecular FormulaC16H34BN3O
Molecular Weight295.28 g/mol
Exact Mass295.28
IUPAC Name—
SMILES[B]C1CN(C(CNC)C(C)NCC)CC(C(C)CCC)O1
InChIInChI=1S/C16H34BN3O/c1-6-8-12(3)15-10-20(11-16(17)21-15)14(9-18-5)13(4)19-7-2/h12-16,18-19H,6-11H2,1-5H3
InChIKeyMQHPQUPIYSWIOK-UHFFFAOYSA-N
XLogP1.20
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123428464?
The IUPAC name of CID 123428464 (CID 123428464) is not available.
What is the SMILES notation for CID 123428464?
The canonical SMILES for CID 123428464 is [B]C1CN(C(CNC)C(C)NCC)CC(C(C)CCC)O1.
What is the InChIKey of CID 123428464?
The InChIKey is MQHPQUPIYSWIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34BN3O/c1-6-8-12(3)15-10-20(11-16(17)21-15)14(9-18-5)13(4)19-7-2/h12-16,18-19H,6-11H2,1-5H3.
What are the key properties of CID 123428464?
CID 123428464 has a molecular weight of 295.28 g/mol, XLogP of 1.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123428464 is sourced from PubChem (CID 123428464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).