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

C19H31N2+ — CID 123997167

IUPAC2,4-ditert-butyl-1-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium
SMILESCCC1CC=C([N+]2=C(C(C)(C)C)N=C2C(C)(C)C)C=C1C
InChIInChI=1S/C19H31N2/c1-9-14-10-11-15(12-13(14)2)21-16(18(3,4)5)20-17(21)19(6,7)8/h11-12,14H,9-10H2,1-8H3/q+1
InChIKeyPARSFPMBGGWEKC-UHFFFAOYSA-N
MW287.47 g/mol
LogP5.16
Rot. Bonds2

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

2,4-ditert-butyl-1-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium (PubChem CID 123997167) has the molecular formula C19H31N2+ and a molecular weight of 287.47 g/mol. Its IUPAC name is 2,4-ditert-butyl-1-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium.

Molecular Properties

Compound Name2,4-ditert-butyl-1-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium
PubChem CID123997167
Molecular FormulaC19H31N2+
Molecular Weight287.47 g/mol
Exact Mass287.25
IUPAC Name2,4-ditert-butyl-1-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium
SMILESCCC1CC=C([N+]2=C(C(C)(C)C)N=C2C(C)(C)C)C=C1C
InChIInChI=1S/C19H31N2/c1-9-14-10-11-15(12-13(14)2)21-16(18(3,4)5)20-17(21)19(6,7)8/h11-12,14H,9-10H2,1-8H3/q+1
InChIKeyPARSFPMBGGWEKC-UHFFFAOYSA-N
XLogP5.16
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.47
LogP ≤ 55.16
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

2,4-Ditert-butyl-1-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium
CID 123482182

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-1-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium?
The IUPAC name of 2,4-ditert-butyl-1-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium (CID 123997167) is 2,4-ditert-butyl-1-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium.
What is the SMILES notation for 2,4-ditert-butyl-1-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium?
The canonical SMILES for 2,4-ditert-butyl-1-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium is CCC1CC=C([N+]2=C(C(C)(C)C)N=C2C(C)(C)C)C=C1C.
What is the InChIKey of 2,4-ditert-butyl-1-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium?
The InChIKey is PARSFPMBGGWEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N2/c1-9-14-10-11-15(12-13(14)2)21-16(18(3,4)5)20-17(21)19(6,7)8/h11-12,14H,9-10H2,1-8H3/q+1.
What are the key properties of 2,4-ditert-butyl-1-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium?
2,4-ditert-butyl-1-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium has a molecular weight of 287.47 g/mol, XLogP of 5.16, 2 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-(4-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-1,3-diazet-1-ium is sourced from PubChem (CID 123997167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).