2-oxido-15-aza-2-azoniatricyclo[12.12.0.03,16]hexacosa-1,3(16),14-triene

C24H40N2O — CID 177414686

IUPAC2-oxido-15-aza-2-azoniatricyclo[12.12.0.03,16]hexacosa-1,3(16),14-triene
SMILES[O-][n+]1c2c3nc(c1CCCCCCCCCC3)CCCCCCCCCC2
InChIInChI=1S/C24H40N2O/c27-26-23-19-15-11-7-3-1-5-9-13-17-21-24(26)20-16-12-8-4-2-6-10-14-18-22(23)25-21/h1-20H2
InChIKeyLMEYRXVNNCJHHF-UHFFFAOYSA-N
MW372.60 g/mol
LogP6.15
Rot. Bonds

About 2-oxido-15-aza-2-azoniatricyclo[12.12.0.03,16]hexacosa-1,3(16),14-triene

2-oxido-15-aza-2-azoniatricyclo[12.12.0.03,16]hexacosa-1,3(16),14-triene (PubChem CID 177414686) has the molecular formula C24H40N2O and a molecular weight of 372.60 g/mol. Its IUPAC name is 2-oxido-15-aza-2-azoniatricyclo[12.12.0.03,16]hexacosa-1,3(16),14-triene.

Molecular Properties

Compound Name2-oxido-15-aza-2-azoniatricyclo[12.12.0.03,16]hexacosa-1,3(16),14-triene
PubChem CID177414686
Molecular FormulaC24H40N2O
Molecular Weight372.60 g/mol
Exact Mass372.31
IUPAC Name2-oxido-15-aza-2-azoniatricyclo[12.12.0.03,16]hexacosa-1,3(16),14-triene
SMILES[O-][n+]1c2c3nc(c1CCCCCCCCCC3)CCCCCCCCCC2
InChIInChI=1S/C24H40N2O/c27-26-23-19-15-11-7-3-1-5-9-13-17-21-24(26)20-16-12-8-4-2-6-10-14-18-22(23)25-21/h1-20H2
InChIKeyLMEYRXVNNCJHHF-UHFFFAOYSA-N
XLogP6.15
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.60
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxido-15-aza-2-azoniatricyclo[12.12.0.03,16]hexacosa-1,3(16),14-triene?
The IUPAC name of 2-oxido-15-aza-2-azoniatricyclo[12.12.0.03,16]hexacosa-1,3(16),14-triene (CID 177414686) is 2-oxido-15-aza-2-azoniatricyclo[12.12.0.03,16]hexacosa-1,3(16),14-triene.
What is the SMILES notation for 2-oxido-15-aza-2-azoniatricyclo[12.12.0.03,16]hexacosa-1,3(16),14-triene?
The canonical SMILES for 2-oxido-15-aza-2-azoniatricyclo[12.12.0.03,16]hexacosa-1,3(16),14-triene is [O-][n+]1c2c3nc(c1CCCCCCCCCC3)CCCCCCCCCC2.
What is the InChIKey of 2-oxido-15-aza-2-azoniatricyclo[12.12.0.03,16]hexacosa-1,3(16),14-triene?
The InChIKey is LMEYRXVNNCJHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O/c27-26-23-19-15-11-7-3-1-5-9-13-17-21-24(26)20-16-12-8-4-2-6-10-14-18-22(23)25-21/h1-20H2.
What are the key properties of 2-oxido-15-aza-2-azoniatricyclo[12.12.0.03,16]hexacosa-1,3(16),14-triene?
2-oxido-15-aza-2-azoniatricyclo[12.12.0.03,16]hexacosa-1,3(16),14-triene has a molecular weight of 372.60 g/mol, XLogP of 6.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxido-15-aza-2-azoniatricyclo[12.12.0.03,16]hexacosa-1,3(16),14-triene is sourced from PubChem (CID 177414686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).