CID 155718749

C16H23B4N3O2 — CID 155718749

IUPAC—
SMILES[B]C([B])(NC)C([B])([B])N1CCN(c2ccc(OCCOC)cc2)CC1
InChIInChI=1S/C16H23B4N3O2/c1-21-15(17,18)16(19,20)23-9-7-22(8-10-23)13-3-5-14(6-4-13)25-12-11-24-2/h3-6,21H,7-12H2,1-2H3
InChIKeyVMIBSPKOTZIEKE-UHFFFAOYSA-N
MW332.63 g/mol
LogP-0.97
Rot. Bonds8

About CID 155718749

CID 155718749 (PubChem CID 155718749) has the molecular formula C16H23B4N3O2 and a molecular weight of 332.63 g/mol.

Molecular Properties

Compound NameCID 155718749
PubChem CID155718749
Molecular FormulaC16H23B4N3O2
Molecular Weight332.63 g/mol
Exact Mass333.22
IUPAC Name—
SMILES[B]C([B])(NC)C([B])([B])N1CCN(c2ccc(OCCOC)cc2)CC1
InChIInChI=1S/C16H23B4N3O2/c1-21-15(17,18)16(19,20)23-9-7-22(8-10-23)13-3-5-14(6-4-13)25-12-11-24-2/h3-6,21H,7-12H2,1-2H3
InChIKeyVMIBSPKOTZIEKE-UHFFFAOYSA-N
XLogP-0.97
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.63
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 155718749?
The IUPAC name of CID 155718749 (CID 155718749) is not available.
What is the SMILES notation for CID 155718749?
The canonical SMILES for CID 155718749 is [B]C([B])(NC)C([B])([B])N1CCN(c2ccc(OCCOC)cc2)CC1.
What is the InChIKey of CID 155718749?
The InChIKey is VMIBSPKOTZIEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23B4N3O2/c1-21-15(17,18)16(19,20)23-9-7-22(8-10-23)13-3-5-14(6-4-13)25-12-11-24-2/h3-6,21H,7-12H2,1-2H3.
What are the key properties of CID 155718749?
CID 155718749 has a molecular weight of 332.63 g/mol, XLogP of -0.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155718749 is sourced from PubChem (CID 155718749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).