CID 102452921

C14H24BN4+2 — CID 102452921

IUPAC—
SMILESCC(C)(C)n1cc[n+]([B-][N+]2C=C[N+](C(C)(C)C)=C2)c1
InChIInChI=1S/C14H24BN4/c1-13(2,3)16-7-9-18(11-16)15-19-10-8-17(12-19)14(4,5)6/h7-12H,1-6H3/q+2
InChIKeyZPWRCDSORKZWPJ-UHFFFAOYSA-N
MW259.19 g/mol
LogP1.38
Rot. Bonds2

About CID 102452921

CID 102452921 (PubChem CID 102452921) has the molecular formula C14H24BN4+2 and a molecular weight of 259.19 g/mol.

Molecular Properties

Compound NameCID 102452921
PubChem CID102452921
Molecular FormulaC14H24BN4+2
Molecular Weight259.19 g/mol
Exact Mass259.21
IUPAC Name—
SMILESCC(C)(C)n1cc[n+]([B-][N+]2C=C[N+](C(C)(C)C)=C2)c1
InChIInChI=1S/C14H24BN4/c1-13(2,3)16-7-9-18(11-16)15-19-10-8-17(12-19)14(4,5)6/h7-12H,1-6H3/q+2
InChIKeyZPWRCDSORKZWPJ-UHFFFAOYSA-N
XLogP1.38
TPSA17.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 102452921?
The IUPAC name of CID 102452921 (CID 102452921) is not available.
What is the SMILES notation for CID 102452921?
The canonical SMILES for CID 102452921 is CC(C)(C)n1cc[n+]([B-][N+]2C=C[N+](C(C)(C)C)=C2)c1.
What is the InChIKey of CID 102452921?
The InChIKey is ZPWRCDSORKZWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BN4/c1-13(2,3)16-7-9-18(11-16)15-19-10-8-17(12-19)14(4,5)6/h7-12H,1-6H3/q+2.
What are the key properties of CID 102452921?
CID 102452921 has a molecular weight of 259.19 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102452921 is sourced from PubChem (CID 102452921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).