CID 158686999

C14H41B2Li2N4 — CID 158686999

IUPAC—
SMILESC.C.CC(C)NC(C)C.CC(C)[N-]C(C)C.[B].[B]N.[Li+].[Li+].[NH2-]
InChIInChI=1S/C6H15N.C6H14N.2CH4.BH2N.B.2Li.H2N/c2*1-5(2)7-6(3)4;;;1-2;;;;/h5-7H,1-4H3;5-6H,1-4H3;2*1H4;2H2;;;;1H2/q;-1;;;;;2*+1;-1
InChIKeyPPHWFKDAWGSYAQ-UHFFFAOYSA-N
MW301.02 g/mol
LogP-1.79
Rot. Bonds4

About CID 158686999

CID 158686999 (PubChem CID 158686999) has the molecular formula C14H41B2Li2N4 and a molecular weight of 301.02 g/mol.

Molecular Properties

Compound NameCID 158686999
PubChem CID158686999
Molecular FormulaC14H41B2Li2N4
Molecular Weight301.02 g/mol
Exact Mass301.38
IUPAC Name—
SMILESC.C.CC(C)NC(C)C.CC(C)[N-]C(C)C.[B].[B]N.[Li+].[Li+].[NH2-]
InChIInChI=1S/C6H15N.C6H14N.2CH4.BH2N.B.2Li.H2N/c2*1-5(2)7-6(3)4;;;1-2;;;;/h5-7H,1-4H3;5-6H,1-4H3;2*1H4;2H2;;;;1H2/q;-1;;;;;2*+1;-1
InChIKeyPPHWFKDAWGSYAQ-UHFFFAOYSA-N
XLogP-1.79
TPSA85.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.02
LogP ≤ 5-1.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 158686999?
The IUPAC name of CID 158686999 (CID 158686999) is not available.
What is the SMILES notation for CID 158686999?
The canonical SMILES for CID 158686999 is C.C.CC(C)NC(C)C.CC(C)[N-]C(C)C.[B].[B]N.[Li+].[Li+].[NH2-].
What is the InChIKey of CID 158686999?
The InChIKey is PPHWFKDAWGSYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C6H14N.2CH4.BH2N.B.2Li.H2N/c2*1-5(2)7-6(3)4;;;1-2;;;;/h5-7H,1-4H3;5-6H,1-4H3;2*1H4;2H2;;;;1H2/q;-1;;;;;2*+1;-1.
What are the key properties of CID 158686999?
CID 158686999 has a molecular weight of 301.02 g/mol, XLogP of -1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158686999 is sourced from PubChem (CID 158686999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).