1-butyl-4,5,7-trimethyl-1,4-diazoniabicyclo[4.1.0]hepta-2,4-diene

C12H22N2+2 — CID 123968282

IUPAC1-butyl-4,5,7-trimethyl-1,4-diazoniabicyclo[4.1.0]hepta-2,4-diene
SMILESCCCC[N+]12C=C[N+](C)=C(C)C1C2C
InChIInChI=1S/C12H22N2/c1-5-6-8-14-9-7-13(4)10(2)12(14)11(14)3/h7,9,11-12H,5-6,8H2,1-4H3/q+2
InChIKeyQWZMIUUNOKAJQI-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.96
Rot. Bonds3

About 1-butyl-4,5,7-trimethyl-1,4-diazoniabicyclo[4.1.0]hepta-2,4-diene

1-butyl-4,5,7-trimethyl-1,4-diazoniabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 123968282) has the molecular formula C12H22N2+2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 1-butyl-4,5,7-trimethyl-1,4-diazoniabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name1-butyl-4,5,7-trimethyl-1,4-diazoniabicyclo[4.1.0]hepta-2,4-diene
PubChem CID123968282
Molecular FormulaC12H22N2+2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name1-butyl-4,5,7-trimethyl-1,4-diazoniabicyclo[4.1.0]hepta-2,4-diene
SMILESCCCC[N+]12C=C[N+](C)=C(C)C1C2C
InChIInChI=1S/C12H22N2/c1-5-6-8-14-9-7-13(4)10(2)12(14)11(14)3/h7,9,11-12H,5-6,8H2,1-4H3/q+2
InChIKeyQWZMIUUNOKAJQI-UHFFFAOYSA-N
XLogP1.96
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4,5,7-trimethyl-1,4-diazoniabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 1-butyl-4,5,7-trimethyl-1,4-diazoniabicyclo[4.1.0]hepta-2,4-diene (CID 123968282) is 1-butyl-4,5,7-trimethyl-1,4-diazoniabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 1-butyl-4,5,7-trimethyl-1,4-diazoniabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 1-butyl-4,5,7-trimethyl-1,4-diazoniabicyclo[4.1.0]hepta-2,4-diene is CCCC[N+]12C=C[N+](C)=C(C)C1C2C.
What is the InChIKey of 1-butyl-4,5,7-trimethyl-1,4-diazoniabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is QWZMIUUNOKAJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-5-6-8-14-9-7-13(4)10(2)12(14)11(14)3/h7,9,11-12H,5-6,8H2,1-4H3/q+2.
What are the key properties of 1-butyl-4,5,7-trimethyl-1,4-diazoniabicyclo[4.1.0]hepta-2,4-diene?
1-butyl-4,5,7-trimethyl-1,4-diazoniabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 194.32 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4,5,7-trimethyl-1,4-diazoniabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 123968282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).