cyclohexyl-dimethyl-[2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium

C21H34NO2+ — CID 71523277

IUPACcyclohexyl-dimethyl-[2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium
SMILESCc1cc(C)c(C(=O)OC(C)C[N+](C)(C)C2CCCCC2)c(C)c1
InChIInChI=1S/C21H34NO2/c1-15-12-16(2)20(17(3)13-15)21(23)24-18(4)14-22(5,6)19-10-8-7-9-11-19/h12-13,18-19H,7-11,14H2,1-6H3/q+1
InChIKeyIBWYEHJUCBVMHH-UHFFFAOYSA-N
MW332.51 g/mol
LogP4.57
Rot. Bonds5

About cyclohexyl-dimethyl-[2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium

cyclohexyl-dimethyl-[2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium (PubChem CID 71523277) has the molecular formula C21H34NO2+ and a molecular weight of 332.51 g/mol. Its IUPAC name is cyclohexyl-dimethyl-[2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium.

Molecular Properties

Compound Namecyclohexyl-dimethyl-[2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium
PubChem CID71523277
Molecular FormulaC21H34NO2+
Molecular Weight332.51 g/mol
Exact Mass332.26
IUPAC Namecyclohexyl-dimethyl-[2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium
SMILESCc1cc(C)c(C(=O)OC(C)C[N+](C)(C)C2CCCCC2)c(C)c1
InChIInChI=1S/C21H34NO2/c1-15-12-16(2)20(17(3)13-15)21(23)24-18(4)14-22(5,6)19-10-8-7-9-11-19/h12-13,18-19H,7-11,14H2,1-6H3/q+1
InChIKeyIBWYEHJUCBVMHH-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 54.57
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 cyclohexyl-dimethyl-[2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium?
The IUPAC name of cyclohexyl-dimethyl-[2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium (CID 71523277) is cyclohexyl-dimethyl-[2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium.
What is the SMILES notation for cyclohexyl-dimethyl-[2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium?
The canonical SMILES for cyclohexyl-dimethyl-[2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium is Cc1cc(C)c(C(=O)OC(C)C[N+](C)(C)C2CCCCC2)c(C)c1.
What is the InChIKey of cyclohexyl-dimethyl-[2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium?
The InChIKey is IBWYEHJUCBVMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34NO2/c1-15-12-16(2)20(17(3)13-15)21(23)24-18(4)14-22(5,6)19-10-8-7-9-11-19/h12-13,18-19H,7-11,14H2,1-6H3/q+1.
What are the key properties of cyclohexyl-dimethyl-[2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium?
cyclohexyl-dimethyl-[2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium has a molecular weight of 332.51 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-dimethyl-[2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium is sourced from PubChem (CID 71523277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).