(4-acetyl-4-methylcyclohexa-1,5-dien-1-yl)methyl-trimethylazanium

C13H22NO+ — CID 170124070

IUPAC(4-acetyl-4-methylcyclohexa-1,5-dien-1-yl)methyl-trimethylazanium
SMILESCC(=O)C1(C)C=CC(C[N+](C)(C)C)=CC1
InChIInChI=1S/C13H22NO/c1-11(15)13(2)8-6-12(7-9-13)10-14(3,4)5/h6-8H,9-10H2,1-5H3/q+1
InChIKeyNCONECSZPPHIAN-UHFFFAOYSA-N
MW208.32 g/mol
LogP2.17
Rot. Bonds3

About (4-acetyl-4-methylcyclohexa-1,5-dien-1-yl)methyl-trimethylazanium

(4-acetyl-4-methylcyclohexa-1,5-dien-1-yl)methyl-trimethylazanium (PubChem CID 170124070) has the molecular formula C13H22NO+ and a molecular weight of 208.32 g/mol. Its IUPAC name is (4-acetyl-4-methylcyclohexa-1,5-dien-1-yl)methyl-trimethylazanium.

Molecular Properties

Compound Name(4-acetyl-4-methylcyclohexa-1,5-dien-1-yl)methyl-trimethylazanium
PubChem CID170124070
Molecular FormulaC13H22NO+
Molecular Weight208.32 g/mol
Exact Mass208.17
IUPAC Name(4-acetyl-4-methylcyclohexa-1,5-dien-1-yl)methyl-trimethylazanium
SMILESCC(=O)C1(C)C=CC(C[N+](C)(C)C)=CC1
InChIInChI=1S/C13H22NO/c1-11(15)13(2)8-6-12(7-9-13)10-14(3,4)5/h6-8H,9-10H2,1-5H3/q+1
InChIKeyNCONECSZPPHIAN-UHFFFAOYSA-N
XLogP2.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-acetyl-4-methylcyclohexa-1,5-dien-1-yl)methyl-trimethylazanium?
The IUPAC name of (4-acetyl-4-methylcyclohexa-1,5-dien-1-yl)methyl-trimethylazanium (CID 170124070) is (4-acetyl-4-methylcyclohexa-1,5-dien-1-yl)methyl-trimethylazanium.
What is the SMILES notation for (4-acetyl-4-methylcyclohexa-1,5-dien-1-yl)methyl-trimethylazanium?
The canonical SMILES for (4-acetyl-4-methylcyclohexa-1,5-dien-1-yl)methyl-trimethylazanium is CC(=O)C1(C)C=CC(C[N+](C)(C)C)=CC1.
What is the InChIKey of (4-acetyl-4-methylcyclohexa-1,5-dien-1-yl)methyl-trimethylazanium?
The InChIKey is NCONECSZPPHIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22NO/c1-11(15)13(2)8-6-12(7-9-13)10-14(3,4)5/h6-8H,9-10H2,1-5H3/q+1.
What are the key properties of (4-acetyl-4-methylcyclohexa-1,5-dien-1-yl)methyl-trimethylazanium?
(4-acetyl-4-methylcyclohexa-1,5-dien-1-yl)methyl-trimethylazanium has a molecular weight of 208.32 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-4-methylcyclohexa-1,5-dien-1-yl)methyl-trimethylazanium is sourced from PubChem (CID 170124070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).