2-(4-tert-butylbenzoyl)oxypropyl-cyclohexyl-dimethylazanium bromide

C22H36BrNO2 — CID 78097126

IUPAC2-(4-tert-butylbenzoyl)oxypropyl-cyclohexyl-dimethylazanium bromide
SMILESCC(C[N+](C)(C)C1CCCCC1)OC(=O)c1ccc(C(C)(C)C)cc1.[Br-]
InChIInChI=1S/C22H36NO2.BrH/c1-17(16-23(5,6)20-10-8-7-9-11-20)25-21(24)18-12-14-19(15-13-18)22(2,3)4;/h12-15,17,20H,7-11,16H2,1-6H3;1H/q+1;/p-1
InChIKeyXFHSHQYKWVYVNX-UHFFFAOYSA-M
MW426.44 g/mol
LogP1.94
Rot. Bonds5

About 2-(4-tert-butylbenzoyl)oxypropyl-cyclohexyl-dimethylazanium bromide

2-(4-tert-butylbenzoyl)oxypropyl-cyclohexyl-dimethylazanium bromide (PubChem CID 78097126) has the molecular formula C22H36BrNO2 and a molecular weight of 426.44 g/mol. Its IUPAC name is 2-(4-tert-butylbenzoyl)oxypropyl-cyclohexyl-dimethylazanium bromide.

Molecular Properties

Compound Name2-(4-tert-butylbenzoyl)oxypropyl-cyclohexyl-dimethylazanium bromide
PubChem CID78097126
Molecular FormulaC22H36BrNO2
Molecular Weight426.44 g/mol
Exact Mass425.19
IUPAC Name2-(4-tert-butylbenzoyl)oxypropyl-cyclohexyl-dimethylazanium bromide
SMILESCC(C[N+](C)(C)C1CCCCC1)OC(=O)c1ccc(C(C)(C)C)cc1.[Br-]
InChIInChI=1S/C22H36NO2.BrH/c1-17(16-23(5,6)20-10-8-7-9-11-20)25-21(24)18-12-14-19(15-13-18)22(2,3)4;/h12-15,17,20H,7-11,16H2,1-6H3;1H/q+1;/p-1
InChIKeyXFHSHQYKWVYVNX-UHFFFAOYSA-M
XLogP1.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 51.94
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-tert-butylbenzoyl)oxypropyl-cyclohexyl-dimethylazanium bromide?
The IUPAC name of 2-(4-tert-butylbenzoyl)oxypropyl-cyclohexyl-dimethylazanium bromide (CID 78097126) is 2-(4-tert-butylbenzoyl)oxypropyl-cyclohexyl-dimethylazanium bromide.
What is the SMILES notation for 2-(4-tert-butylbenzoyl)oxypropyl-cyclohexyl-dimethylazanium bromide?
The canonical SMILES for 2-(4-tert-butylbenzoyl)oxypropyl-cyclohexyl-dimethylazanium bromide is CC(C[N+](C)(C)C1CCCCC1)OC(=O)c1ccc(C(C)(C)C)cc1.[Br-].
What is the InChIKey of 2-(4-tert-butylbenzoyl)oxypropyl-cyclohexyl-dimethylazanium bromide?
The InChIKey is XFHSHQYKWVYVNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H36NO2.BrH/c1-17(16-23(5,6)20-10-8-7-9-11-20)25-21(24)18-12-14-19(15-13-18)22(2,3)4;/h12-15,17,20H,7-11,16H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 2-(4-tert-butylbenzoyl)oxypropyl-cyclohexyl-dimethylazanium bromide?
2-(4-tert-butylbenzoyl)oxypropyl-cyclohexyl-dimethylazanium bromide has a molecular weight of 426.44 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylbenzoyl)oxypropyl-cyclohexyl-dimethylazanium bromide is sourced from PubChem (CID 78097126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).