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

C21H34INO2 — CID 71523494

IUPACcyclohexyl-dimethyl-[(2S)-2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium iodide
SMILESCc1cc(C)c(C(=O)O[C@@H](C)C[N+](C)(C)C2CCCCC2)c(C)c1.[I-]
InChIInChI=1S/C21H34NO2.HI/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;1H/q+1;/p-1/t18-;/m0./s1
InChIKeyDRULPMMUVUNPNT-FERBBOLQSA-M
MW459.41 g/mol
LogP1.57
Rot. Bonds5

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

cyclohexyl-dimethyl-[(2S)-2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium iodide (PubChem CID 71523494) has the molecular formula C21H34INO2 and a molecular weight of 459.41 g/mol. Its IUPAC name is cyclohexyl-dimethyl-[(2S)-2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium iodide.

Molecular Properties

Compound Namecyclohexyl-dimethyl-[(2S)-2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium iodide
PubChem CID71523494
Molecular FormulaC21H34INO2
Molecular Weight459.41 g/mol
Exact Mass459.16
IUPAC Namecyclohexyl-dimethyl-[(2S)-2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium iodide
SMILESCc1cc(C)c(C(=O)O[C@@H](C)C[N+](C)(C)C2CCCCC2)c(C)c1.[I-]
InChIInChI=1S/C21H34NO2.HI/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;1H/q+1;/p-1/t18-;/m0./s1
InChIKeyDRULPMMUVUNPNT-FERBBOLQSA-M
XLogP1.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-dimethyl-[(2S)-2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium iodide?
The IUPAC name of cyclohexyl-dimethyl-[(2S)-2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium iodide (CID 71523494) is cyclohexyl-dimethyl-[(2S)-2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium iodide.
What is the SMILES notation for cyclohexyl-dimethyl-[(2S)-2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium iodide?
The canonical SMILES for cyclohexyl-dimethyl-[(2S)-2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium iodide is Cc1cc(C)c(C(=O)O[C@@H](C)C[N+](C)(C)C2CCCCC2)c(C)c1.[I-].
What is the InChIKey of cyclohexyl-dimethyl-[(2S)-2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium iodide?
The InChIKey is DRULPMMUVUNPNT-FERBBOLQSA-M. The full InChI is InChI=1S/C21H34NO2.HI/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;1H/q+1;/p-1/t18-;/m0./s1.
What are the key properties of cyclohexyl-dimethyl-[(2S)-2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium iodide?
cyclohexyl-dimethyl-[(2S)-2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium iodide has a molecular weight of 459.41 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-dimethyl-[(2S)-2-(2,4,6-trimethylbenzoyl)oxypropyl]azanium iodide is sourced from PubChem (CID 71523494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).