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

C21H26NO3+ — CID 4097

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IUPACdiethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium
SMILESCC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H26NO3/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/q+1
InChIKeyGZHFODJQISUKAY-UHFFFAOYSA-N
MW340.44 g/mol
LogP3.95
Rot. Bonds6

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

diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium (PubChem CID 4097) has the molecular formula C21H26NO3+ and a molecular weight of 340.44 g/mol. Its IUPAC name is diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium.

Molecular Properties

Compound Namediethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium
PubChem CID4097
Molecular FormulaC21H26NO3+
Molecular Weight340.44 g/mol
Exact Mass340.19
IUPAC Namediethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium
SMILESCC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H26NO3/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/q+1
InChIKeyGZHFODJQISUKAY-UHFFFAOYSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Propantheline
CID 4934
Propantheline Bromide
CID 9279
Methantheline Bromide
CID 5883
Etafenone
CID 3275
Xanthene-9-carboxylic acid, 3-quinuclidinyl ester, hydrochloride
CID 207081
(3R)-1-Azabicyclo[2.2.2]oct-3-yl9H-xanthene-9-carboxylate
CID 939077
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 9H-xanthene-9-carboxylate bromide
CID 11569907
N-(1-methoxypropan-2-yl)-9H-xanthene-9-carboxamide
CID 2905426
N,N-diethyl-9H-xanthene-9-carboxamide
CID 669620
2-(Diethylamino)ethyl 4-oxo-2-phenyl-4H-1-benzopyran-8-acetate
CID 55750
Xanthene-9-carboxylic acid, 2-(diethylamino)ethyl ester, hydrochloride
CID 214169
methyl 9H-xanthene-9-carboxylate
CID 699662

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium?
The IUPAC name of diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium (CID 4097) is diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium.
What is the SMILES notation for diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium?
The canonical SMILES for diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium is CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium?
The InChIKey is GZHFODJQISUKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26NO3/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/q+1.
What are the key properties of diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium?
diethyl-methyl-[2-(9H-xanthene-9-carbonyloxy)ethyl]azanium has a molecular weight of 340.44 g/mol, XLogP of 3.95, 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 is sourced from PubChem (CID 4097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).