[2-(4-chlorobenzoyl)oxy-2-phenylethyl]-dimethyl-propan-2-ylazanium

C20H25ClNO2+ — CID 24833241

IUPAC[2-(4-chlorobenzoyl)oxy-2-phenylethyl]-dimethyl-propan-2-ylazanium
SMILESCC(C)[N+](C)(C)CC(OC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C20H25ClNO2/c1-15(2)22(3,4)14-19(16-8-6-5-7-9-16)24-20(23)17-10-12-18(21)13-11-17/h5-13,15,19H,14H2,1-4H3/q+1
InChIKeyZNSLTRLGAXVEKC-UHFFFAOYSA-N
MW346.88 g/mol
LogP4.72
Rot. Bonds6

About [2-(4-chlorobenzoyl)oxy-2-phenylethyl]-dimethyl-propan-2-ylazanium

[2-(4-chlorobenzoyl)oxy-2-phenylethyl]-dimethyl-propan-2-ylazanium (PubChem CID 24833241) has the molecular formula C20H25ClNO2+ and a molecular weight of 346.88 g/mol. Its IUPAC name is [2-(4-chlorobenzoyl)oxy-2-phenylethyl]-dimethyl-propan-2-ylazanium.

Molecular Properties

Compound Name[2-(4-chlorobenzoyl)oxy-2-phenylethyl]-dimethyl-propan-2-ylazanium
PubChem CID24833241
Molecular FormulaC20H25ClNO2+
Molecular Weight346.88 g/mol
Exact Mass346.16
IUPAC Name[2-(4-chlorobenzoyl)oxy-2-phenylethyl]-dimethyl-propan-2-ylazanium
SMILESCC(C)[N+](C)(C)CC(OC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C20H25ClNO2/c1-15(2)22(3,4)14-19(16-8-6-5-7-9-16)24-20(23)17-10-12-18(21)13-11-17/h5-13,15,19H,14H2,1-4H3/q+1
InChIKeyZNSLTRLGAXVEKC-UHFFFAOYSA-N
XLogP4.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorobenzoyl)oxy-2-phenylethyl]-dimethyl-propan-2-ylazanium?
The IUPAC name of [2-(4-chlorobenzoyl)oxy-2-phenylethyl]-dimethyl-propan-2-ylazanium (CID 24833241) is [2-(4-chlorobenzoyl)oxy-2-phenylethyl]-dimethyl-propan-2-ylazanium.
What is the SMILES notation for [2-(4-chlorobenzoyl)oxy-2-phenylethyl]-dimethyl-propan-2-ylazanium?
The canonical SMILES for [2-(4-chlorobenzoyl)oxy-2-phenylethyl]-dimethyl-propan-2-ylazanium is CC(C)[N+](C)(C)CC(OC(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of [2-(4-chlorobenzoyl)oxy-2-phenylethyl]-dimethyl-propan-2-ylazanium?
The InChIKey is ZNSLTRLGAXVEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClNO2/c1-15(2)22(3,4)14-19(16-8-6-5-7-9-16)24-20(23)17-10-12-18(21)13-11-17/h5-13,15,19H,14H2,1-4H3/q+1.
What are the key properties of [2-(4-chlorobenzoyl)oxy-2-phenylethyl]-dimethyl-propan-2-ylazanium?
[2-(4-chlorobenzoyl)oxy-2-phenylethyl]-dimethyl-propan-2-ylazanium has a molecular weight of 346.88 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorobenzoyl)oxy-2-phenylethyl]-dimethyl-propan-2-ylazanium is sourced from PubChem (CID 24833241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).