3,6-dimethyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene

C6H8N4 — CID 10510906

IUPAC3,6-dimethyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene
SMILESCc1ccn2n[n+](C)[n-]c12
InChIInChI=1S/C6H8N4/c1-5-3-4-10-6(5)7-9(2)8-10/h3-4H,1-2H3
InChIKeyWTSVPNQQZQVPJC-UHFFFAOYSA-N
MW136.16 g/mol
LogP-0.58
Rot. Bonds

About 3,6-dimethyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene

3,6-dimethyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene (PubChem CID 10510906) has the molecular formula C6H8N4 and a molecular weight of 136.16 g/mol. Its IUPAC name is 3,6-dimethyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene.

Molecular Properties

Compound Name3,6-dimethyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene
PubChem CID10510906
Molecular FormulaC6H8N4
Molecular Weight136.16 g/mol
Exact Mass136.07
IUPAC Name3,6-dimethyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene
SMILESCc1ccn2n[n+](C)[n-]c12
InChIInChI=1S/C6H8N4/c1-5-3-4-10-6(5)7-9(2)8-10/h3-4H,1-2H3
InChIKeyWTSVPNQQZQVPJC-UHFFFAOYSA-N
XLogP-0.58
TPSA35.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.16
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 91553838
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CID 129872858
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CID 136306249
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CID 10486902
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CID 10535799
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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene?
The IUPAC name of 3,6-dimethyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene (CID 10510906) is 3,6-dimethyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene.
What is the SMILES notation for 3,6-dimethyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene?
The canonical SMILES for 3,6-dimethyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene is Cc1ccn2n[n+](C)[n-]c12.
What is the InChIKey of 3,6-dimethyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene?
The InChIKey is WTSVPNQQZQVPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4/c1-5-3-4-10-6(5)7-9(2)8-10/h3-4H,1-2H3.
What are the key properties of 3,6-dimethyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene?
3,6-dimethyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene has a molecular weight of 136.16 g/mol, XLogP of -0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1,2-diaza-3-azonia-4-azanidabicyclo[3.3.0]octa-2,5,7-triene is sourced from PubChem (CID 10510906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).