dicyclohexyl-methyl-[2-(3-methylphenoxy)ethyl]azanium

C22H36NO+ — CID 20674979

IUPACdicyclohexyl-methyl-[2-(3-methylphenoxy)ethyl]azanium
SMILESCc1cccc(OCC[N+](C)(C2CCCCC2)C2CCCCC2)c1
InChIInChI=1S/C22H36NO/c1-19-10-9-15-22(18-19)24-17-16-23(2,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h9-10,15,18,20-21H,3-8,11-14,16-17H2,1-2H3/q+1
InChIKeyWRQSGEOJADWGMM-UHFFFAOYSA-N
MW330.54 g/mol
LogP5.49
Rot. Bonds6

About dicyclohexyl-methyl-[2-(3-methylphenoxy)ethyl]azanium

dicyclohexyl-methyl-[2-(3-methylphenoxy)ethyl]azanium (PubChem CID 20674979) has the molecular formula C22H36NO+ and a molecular weight of 330.54 g/mol. Its IUPAC name is dicyclohexyl-methyl-[2-(3-methylphenoxy)ethyl]azanium.

Molecular Properties

Compound Namedicyclohexyl-methyl-[2-(3-methylphenoxy)ethyl]azanium
PubChem CID20674979
Molecular FormulaC22H36NO+
Molecular Weight330.54 g/mol
Exact Mass330.28
IUPAC Namedicyclohexyl-methyl-[2-(3-methylphenoxy)ethyl]azanium
SMILESCc1cccc(OCC[N+](C)(C2CCCCC2)C2CCCCC2)c1
InChIInChI=1S/C22H36NO/c1-19-10-9-15-22(18-19)24-17-16-23(2,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h9-10,15,18,20-21H,3-8,11-14,16-17H2,1-2H3/q+1
InChIKeyWRQSGEOJADWGMM-UHFFFAOYSA-N
XLogP5.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.54
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze dicyclohexyl-methyl-[2-(3-methylphenoxy)ethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trimethyl-[2-(3-methylphenoxy)ethyl]azanium iodide
CID 160571786
N-[2-(3-methylphenoxy)ethyl]cyclopentanamine
CID 54798962
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
1-cycloheptyl-3-[2-(3-methylphenoxy)ethyl]urea
CID 38159345
2-[(3-methylphenoxy)methyl]cyclohexan-1-ol
CID 58097648
1-(cyclohexylmethyl)-4-[2-(3-methylphenoxy)ethyl]-1,4-diazepane
CID 52690010
2-[cyclohexyl-[3-(3-methylphenoxy)propyl]amino]ethanol
CID 60696695
2-cyclohexyl-3-(3-methylphenoxy)propanoic acid
CID 117246044
(3-methylphenoxy)cyclononane
CID 145391482
2-(3-methylphenoxy)ethyl-tri(nonyl)azanium
CID 21333683
2-(3-methylphenoxy)ethyl-trioctylazanium
CID 21333684

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-methyl-[2-(3-methylphenoxy)ethyl]azanium?
The IUPAC name of dicyclohexyl-methyl-[2-(3-methylphenoxy)ethyl]azanium (CID 20674979) is dicyclohexyl-methyl-[2-(3-methylphenoxy)ethyl]azanium.
What is the SMILES notation for dicyclohexyl-methyl-[2-(3-methylphenoxy)ethyl]azanium?
The canonical SMILES for dicyclohexyl-methyl-[2-(3-methylphenoxy)ethyl]azanium is Cc1cccc(OCC[N+](C)(C2CCCCC2)C2CCCCC2)c1.
What is the InChIKey of dicyclohexyl-methyl-[2-(3-methylphenoxy)ethyl]azanium?
The InChIKey is WRQSGEOJADWGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36NO/c1-19-10-9-15-22(18-19)24-17-16-23(2,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h9-10,15,18,20-21H,3-8,11-14,16-17H2,1-2H3/q+1.
What are the key properties of dicyclohexyl-methyl-[2-(3-methylphenoxy)ethyl]azanium?
dicyclohexyl-methyl-[2-(3-methylphenoxy)ethyl]azanium has a molecular weight of 330.54 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-methyl-[2-(3-methylphenoxy)ethyl]azanium is sourced from PubChem (CID 20674979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).