2,2,4,4,6,6,8,10,12-nonamethyl-1,3,5,7,9,11-hexaoxa-8,10,12-triaza-2,4,6-triazoniacyclododecane

C9H27N6O6+3 — CID 163786402

IUPAC2,2,4,4,6,6,8,10,12-nonamethyl-1,3,5,7,9,11-hexaoxa-8,10,12-triaza-2,4,6-triazoniacyclododecane
SMILESCN1ON(C)O[N+](C)(C)O[N+](C)(C)O[N+](C)(C)ON(C)O1
InChIInChI=1S/C9H27N6O6/c1-10-16-11(2)18-13(4,5)20-15(8,9)21-14(6,7)19-12(3)17-10/h1-9H3/q+3
InChIKeyOBHJQKIWWLZXSA-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.90
Rot. Bonds

About 2,2,4,4,6,6,8,10,12-nonamethyl-1,3,5,7,9,11-hexaoxa-8,10,12-triaza-2,4,6-triazoniacyclododecane

2,2,4,4,6,6,8,10,12-nonamethyl-1,3,5,7,9,11-hexaoxa-8,10,12-triaza-2,4,6-triazoniacyclododecane (PubChem CID 163786402) has the molecular formula C9H27N6O6+3 and a molecular weight of 315.35 g/mol. Its IUPAC name is 2,2,4,4,6,6,8,10,12-nonamethyl-1,3,5,7,9,11-hexaoxa-8,10,12-triaza-2,4,6-triazoniacyclododecane.

Molecular Properties

Compound Name2,2,4,4,6,6,8,10,12-nonamethyl-1,3,5,7,9,11-hexaoxa-8,10,12-triaza-2,4,6-triazoniacyclododecane
PubChem CID163786402
Molecular FormulaC9H27N6O6+3
Molecular Weight315.35 g/mol
Exact Mass315.20
IUPAC Name2,2,4,4,6,6,8,10,12-nonamethyl-1,3,5,7,9,11-hexaoxa-8,10,12-triaza-2,4,6-triazoniacyclododecane
SMILESCN1ON(C)O[N+](C)(C)O[N+](C)(C)O[N+](C)(C)ON(C)O1
InChIInChI=1S/C9H27N6O6/c1-10-16-11(2)18-13(4,5)20-15(8,9)21-14(6,7)19-12(3)17-10/h1-9H3/q+3
InChIKeyOBHJQKIWWLZXSA-UHFFFAOYSA-N
XLogP-0.90
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2,2,4,4,6,6,8,10,12-nonamethyl-1,3,5,7,9,11-hexaoxa-8,10,12-triaza-2,4,6-triazoniacyclododecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,6,6,8,10,12-nonamethyl-1,3,5,7,9,11-hexaoxa-8,10,12-triaza-2,4,6-triazoniacyclododecane?
The IUPAC name of 2,2,4,4,6,6,8,10,12-nonamethyl-1,3,5,7,9,11-hexaoxa-8,10,12-triaza-2,4,6-triazoniacyclododecane (CID 163786402) is 2,2,4,4,6,6,8,10,12-nonamethyl-1,3,5,7,9,11-hexaoxa-8,10,12-triaza-2,4,6-triazoniacyclododecane.
What is the SMILES notation for 2,2,4,4,6,6,8,10,12-nonamethyl-1,3,5,7,9,11-hexaoxa-8,10,12-triaza-2,4,6-triazoniacyclododecane?
The canonical SMILES for 2,2,4,4,6,6,8,10,12-nonamethyl-1,3,5,7,9,11-hexaoxa-8,10,12-triaza-2,4,6-triazoniacyclododecane is CN1ON(C)O[N+](C)(C)O[N+](C)(C)O[N+](C)(C)ON(C)O1.
What is the InChIKey of 2,2,4,4,6,6,8,10,12-nonamethyl-1,3,5,7,9,11-hexaoxa-8,10,12-triaza-2,4,6-triazoniacyclododecane?
The InChIKey is OBHJQKIWWLZXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H27N6O6/c1-10-16-11(2)18-13(4,5)20-15(8,9)21-14(6,7)19-12(3)17-10/h1-9H3/q+3.
What are the key properties of 2,2,4,4,6,6,8,10,12-nonamethyl-1,3,5,7,9,11-hexaoxa-8,10,12-triaza-2,4,6-triazoniacyclododecane?
2,2,4,4,6,6,8,10,12-nonamethyl-1,3,5,7,9,11-hexaoxa-8,10,12-triaza-2,4,6-triazoniacyclododecane has a molecular weight of 315.35 g/mol, XLogP of -0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6,6,8,10,12-nonamethyl-1,3,5,7,9,11-hexaoxa-8,10,12-triaza-2,4,6-triazoniacyclododecane is sourced from PubChem (CID 163786402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).