2,4-ditert-butyl-1-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium

C17H27N2+ — CID 123482182

IUPAC2,4-ditert-butyl-1-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium
SMILESCC1=CC([N+]2=C(C(C)(C)C)N=C2C(C)(C)C)=CCC1
InChIInChI=1S/C17H27N2/c1-12-9-8-10-13(11-12)19-14(16(2,3)4)18-15(19)17(5,6)7/h10-11H,8-9H2,1-7H3/q+1
InChIKeyCJTAODDERXAYIX-UHFFFAOYSA-N
MW259.42 g/mol
LogP4.53
Rot. Bonds1

About 2,4-ditert-butyl-1-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium

2,4-ditert-butyl-1-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium (PubChem CID 123482182) has the molecular formula C17H27N2+ and a molecular weight of 259.42 g/mol. Its IUPAC name is 2,4-ditert-butyl-1-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium.

Molecular Properties

Compound Name2,4-ditert-butyl-1-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium
PubChem CID123482182
Molecular FormulaC17H27N2+
Molecular Weight259.42 g/mol
Exact Mass259.22
IUPAC Name2,4-ditert-butyl-1-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium
SMILESCC1=CC([N+]2=C(C(C)(C)C)N=C2C(C)(C)C)=CCC1
InChIInChI=1S/C17H27N2/c1-12-9-8-10-13(11-12)19-14(16(2,3)4)18-15(19)17(5,6)7/h10-11H,8-9H2,1-7H3/q+1
InChIKeyCJTAODDERXAYIX-UHFFFAOYSA-N
XLogP4.53
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-Dimethylbenzene-5-id-1-yl)-2,4,5-trimethyl-6-methylidenepyrimidine;tungsten
CID 59957624
2,4-Ditert-butyl-1-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium
CID 123997167
3-[(1Z)-buta-1,3-dienyl]-N,1,5-tris(ethenyl)-4-methyl-6-[(Z)-prop-1-enyl]pyridin-2-imine
CID 134557797
1-(2,4-Dimethylbenzene-5-id-1-yl)-2,4,5-trimethyl-6-methylidenepyrimidine;tungsten(2+)
CID 20657540
N'-[(3E)-4-ethenyl-5-methylhexa-1,3,5-trien-3-yl]-N-methyl-N-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]propanimidamide
CID 145212764

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-1-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium?
The IUPAC name of 2,4-ditert-butyl-1-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium (CID 123482182) is 2,4-ditert-butyl-1-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium.
What is the SMILES notation for 2,4-ditert-butyl-1-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium?
The canonical SMILES for 2,4-ditert-butyl-1-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium is CC1=CC([N+]2=C(C(C)(C)C)N=C2C(C)(C)C)=CCC1.
What is the InChIKey of 2,4-ditert-butyl-1-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium?
The InChIKey is CJTAODDERXAYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N2/c1-12-9-8-10-13(11-12)19-14(16(2,3)4)18-15(19)17(5,6)7/h10-11H,8-9H2,1-7H3/q+1.
What are the key properties of 2,4-ditert-butyl-1-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium?
2,4-ditert-butyl-1-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium has a molecular weight of 259.42 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-1-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium is sourced from PubChem (CID 123482182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).