lithium (6-methoxy-2-pyridinyl)-tri(propan-2-yloxy)boranuide

C15H27BLiNO4 — CID 53216971

IUPAClithium (6-methoxy-2-pyridinyl)-tri(propan-2-yloxy)boranuide
SMILESCOc1cccc([B-](OC(C)C)(OC(C)C)OC(C)C)n1.[Li+]
InChIInChI=1S/C15H27BNO4.Li/c1-11(2)19-16(20-12(3)4,21-13(5)6)14-9-8-10-15(17-14)18-7;/h8-13H,1-7H3;/q-1;+1
InChIKeyXPIYLTPAFTWKTN-UHFFFAOYSA-N
MW303.14 g/mol
LogP-0.48
Rot. Bonds8

About lithium (6-methoxy-2-pyridinyl)-tri(propan-2-yloxy)boranuide

lithium (6-methoxy-2-pyridinyl)-tri(propan-2-yloxy)boranuide (PubChem CID 53216971) has the molecular formula C15H27BLiNO4 and a molecular weight of 303.14 g/mol. Its IUPAC name is lithium (6-methoxy-2-pyridinyl)-tri(propan-2-yloxy)boranuide.

Molecular Properties

Compound Namelithium (6-methoxy-2-pyridinyl)-tri(propan-2-yloxy)boranuide
PubChem CID53216971
Molecular FormulaC15H27BLiNO4
Molecular Weight303.14 g/mol
Exact Mass303.22
IUPAC Namelithium (6-methoxy-2-pyridinyl)-tri(propan-2-yloxy)boranuide
SMILESCOc1cccc([B-](OC(C)C)(OC(C)C)OC(C)C)n1.[Li+]
InChIInChI=1S/C15H27BNO4.Li/c1-11(2)19-16(20-12(3)4,21-13(5)6)14-9-8-10-15(17-14)18-7;/h8-13H,1-7H3;/q-1;+1
InChIKeyXPIYLTPAFTWKTN-UHFFFAOYSA-N
XLogP-0.48
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 lithium (6-methoxy-2-pyridinyl)-tri(propan-2-yloxy)boranuide?
The IUPAC name of lithium (6-methoxy-2-pyridinyl)-tri(propan-2-yloxy)boranuide (CID 53216971) is lithium (6-methoxy-2-pyridinyl)-tri(propan-2-yloxy)boranuide.
What is the SMILES notation for lithium (6-methoxy-2-pyridinyl)-tri(propan-2-yloxy)boranuide?
The canonical SMILES for lithium (6-methoxy-2-pyridinyl)-tri(propan-2-yloxy)boranuide is COc1cccc([B-](OC(C)C)(OC(C)C)OC(C)C)n1.[Li+].
What is the InChIKey of lithium (6-methoxy-2-pyridinyl)-tri(propan-2-yloxy)boranuide?
The InChIKey is XPIYLTPAFTWKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27BNO4.Li/c1-11(2)19-16(20-12(3)4,21-13(5)6)14-9-8-10-15(17-14)18-7;/h8-13H,1-7H3;/q-1;+1.
What are the key properties of lithium (6-methoxy-2-pyridinyl)-tri(propan-2-yloxy)boranuide?
lithium (6-methoxy-2-pyridinyl)-tri(propan-2-yloxy)boranuide has a molecular weight of 303.14 g/mol, XLogP of -0.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (6-methoxy-2-pyridinyl)-tri(propan-2-yloxy)boranuide is sourced from PubChem (CID 53216971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).