[hydroxy-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)methyl]azanium

C10H18NO+ — CID 163529506

IUPAC[hydroxy-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)methyl]azanium
SMILESCC1=CC(C)C(C([NH3+])O)C(C)=C1
InChIInChI=1S/C10H17NO/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5,7,9-10,12H,11H2,1-3H3/p+1
InChIKeyDRRXGTLIAFDIOH-UHFFFAOYSA-O
MW168.26 g/mol
LogP0.71
Rot. Bonds1

About [hydroxy-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)methyl]azanium

[hydroxy-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)methyl]azanium (PubChem CID 163529506) has the molecular formula C10H18NO+ and a molecular weight of 168.26 g/mol. Its IUPAC name is [hydroxy-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)methyl]azanium.

Molecular Properties

Compound Name[hydroxy-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)methyl]azanium
PubChem CID163529506
Molecular FormulaC10H18NO+
Molecular Weight168.26 g/mol
Exact Mass168.14
IUPAC Name[hydroxy-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)methyl]azanium
SMILESCC1=CC(C)C(C([NH3+])O)C(C)=C1
InChIInChI=1S/C10H17NO/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5,7,9-10,12H,11H2,1-3H3/p+1
InChIKeyDRRXGTLIAFDIOH-UHFFFAOYSA-O
XLogP0.71
TPSA47.87 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [hydroxy-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)methyl]azanium?
The IUPAC name of [hydroxy-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)methyl]azanium (CID 163529506) is [hydroxy-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)methyl]azanium.
What is the SMILES notation for [hydroxy-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)methyl]azanium?
The canonical SMILES for [hydroxy-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)methyl]azanium is CC1=CC(C)C(C([NH3+])O)C(C)=C1.
What is the InChIKey of [hydroxy-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)methyl]azanium?
The InChIKey is DRRXGTLIAFDIOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H17NO/c1-6-4-7(2)9(10(11)12)8(3)5-6/h4-5,7,9-10,12H,11H2,1-3H3/p+1.
What are the key properties of [hydroxy-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)methyl]azanium?
[hydroxy-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)methyl]azanium has a molecular weight of 168.26 g/mol, XLogP of 0.71, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)methyl]azanium is sourced from PubChem (CID 163529506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).