diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide

C21H26BrNO3 — CID 5883

IUPACdiethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide
SMILESCC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21.[Br-]
InChIInChI=1S/C21H26NO3.BrH/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20;/h6-13,20H,4-5,14-15H2,1-3H3;1H/q+1;/p-1
InChIKeyPQMWYJDJHJQZDE-UHFFFAOYSA-M
MW420.35 g/mol
LogP0.96
Rot. Bonds6

About diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide

diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide (PubChem CID 5883) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide.

Molecular Properties

Compound Namediethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide
PubChem CID5883
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Namediethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide
SMILESCC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21.[Br-]
InChIInChI=1S/C21H26NO3.BrH/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20;/h6-13,20H,4-5,14-15H2,1-3H3;1H/q+1;/p-1
InChIKeyPQMWYJDJHJQZDE-UHFFFAOYSA-M
XLogP0.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide?
The IUPAC name of diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide (CID 5883) is diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide.
What is the SMILES notation for diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide?
The canonical SMILES for diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide is CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21.[Br-].
What is the InChIKey of diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide?
The InChIKey is PQMWYJDJHJQZDE-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26NO3.BrH/c1-4-22(3,5-2)14-15-24-21(23)20-16-10-6-8-12-18(16)25-19-13-9-7-11-17(19)20;/h6-13,20H,4-5,14-15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide?
diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide has a molecular weight of 420.35 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium bromide is sourced from PubChem (CID 5883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).