benzyl-[2-(9-benzylxanthene-9-carbonyl)oxyethyl]-diethylazanium

C34H36NO3+ — CID 121463058

IUPACbenzyl-[2-(9-benzylxanthene-9-carbonyl)oxyethyl]-diethylazanium
SMILESCC[N+](CC)(CCOC(=O)C1(Cc2ccccc2)c2ccccc2Oc2ccccc21)Cc1ccccc1
InChIInChI=1S/C34H36NO3/c1-3-35(4-2,26-28-17-9-6-10-18-28)23-24-37-33(36)34(25-27-15-7-5-8-16-27)29-19-11-13-21-31(29)38-32-22-14-12-20-30(32)34/h5-22H,3-4,23-26H2,1-2H3/q+1
InChIKeyDMQIZRQAAWNRGU-UHFFFAOYSA-N
MW506.67 g/mol
LogP6.92
Rot. Bonds10

About benzyl-[2-(9-benzylxanthene-9-carbonyl)oxyethyl]-diethylazanium

benzyl-[2-(9-benzylxanthene-9-carbonyl)oxyethyl]-diethylazanium (PubChem CID 121463058) has the molecular formula C34H36NO3+ and a molecular weight of 506.67 g/mol. Its IUPAC name is benzyl-[2-(9-benzylxanthene-9-carbonyl)oxyethyl]-diethylazanium.

Molecular Properties

Compound Namebenzyl-[2-(9-benzylxanthene-9-carbonyl)oxyethyl]-diethylazanium
PubChem CID121463058
Molecular FormulaC34H36NO3+
Molecular Weight506.67 g/mol
Exact Mass506.27
IUPAC Namebenzyl-[2-(9-benzylxanthene-9-carbonyl)oxyethyl]-diethylazanium
SMILESCC[N+](CC)(CCOC(=O)C1(Cc2ccccc2)c2ccccc2Oc2ccccc21)Cc1ccccc1
InChIInChI=1S/C34H36NO3/c1-3-35(4-2,26-28-17-9-6-10-18-28)23-24-37-33(36)34(25-27-15-7-5-8-16-27)29-19-11-13-21-31(29)38-32-22-14-12-20-30(32)34/h5-22H,3-4,23-26H2,1-2H3/q+1
InChIKeyDMQIZRQAAWNRGU-UHFFFAOYSA-N
XLogP6.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 56.92
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

benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium
CID 23545031
benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 142745009
benzyl(triethyl)azanium;hydrogen carbonate
CID 29687
benzyl-diethyl-[2-[2-(1-hydroxycyclohexyl)-2-phenylacetyl]oxyethyl]azanium bromide
CID 134828179
potassium;benzyl(triethyl)azanium;carbonic acid;hydride;hydrobromide
CID 174844713
ethyl (4S)-4-benzyl-2,3-dioxo-1H-quinoline-4-carboxylate
CID 102347352
tris(benzyl(triethyl)azanium);tribromide
CID 86596066
dibenzyl-ethyl-propylazanium
CID 130331727
benzyl(triethyl)azanium;prop-2-enamide;bromide
CID 88664409
benzyl(triethyl)azanium;prop-2-enamide;chloride
CID 87304948
azane;benzyl(triethyl)azanium;hydrofluoride
CID 174537374
bis(benzyl(triethyl)azanium);phthalate
CID 21225163

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(9-benzylxanthene-9-carbonyl)oxyethyl]-diethylazanium?
The IUPAC name of benzyl-[2-(9-benzylxanthene-9-carbonyl)oxyethyl]-diethylazanium (CID 121463058) is benzyl-[2-(9-benzylxanthene-9-carbonyl)oxyethyl]-diethylazanium.
What is the SMILES notation for benzyl-[2-(9-benzylxanthene-9-carbonyl)oxyethyl]-diethylazanium?
The canonical SMILES for benzyl-[2-(9-benzylxanthene-9-carbonyl)oxyethyl]-diethylazanium is CC[N+](CC)(CCOC(=O)C1(Cc2ccccc2)c2ccccc2Oc2ccccc21)Cc1ccccc1.
What is the InChIKey of benzyl-[2-(9-benzylxanthene-9-carbonyl)oxyethyl]-diethylazanium?
The InChIKey is DMQIZRQAAWNRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36NO3/c1-3-35(4-2,26-28-17-9-6-10-18-28)23-24-37-33(36)34(25-27-15-7-5-8-16-27)29-19-11-13-21-31(29)38-32-22-14-12-20-30(32)34/h5-22H,3-4,23-26H2,1-2H3/q+1.
What are the key properties of benzyl-[2-(9-benzylxanthene-9-carbonyl)oxyethyl]-diethylazanium?
benzyl-[2-(9-benzylxanthene-9-carbonyl)oxyethyl]-diethylazanium has a molecular weight of 506.67 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(9-benzylxanthene-9-carbonyl)oxyethyl]-diethylazanium is sourced from PubChem (CID 121463058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).