trimethyl-[4-[4-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]oxybutyl]azanium

C17H34N3O3+ — CID 59582327

IUPACtrimethyl-[4-[4-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]oxybutyl]azanium
SMILESCC(C)NC(=O)C1CCN(C(=O)OCCCC[N+](C)(C)C)CC1
InChIInChI=1S/C17H33N3O3/c1-14(2)18-16(21)15-8-10-19(11-9-15)17(22)23-13-7-6-12-20(3,4)5/h14-15H,6-13H2,1-5H3/p+1
InChIKeyCMESLJSAUAXOKT-UHFFFAOYSA-O
MW328.48 g/mol
LogP1.85
Rot. Bonds7

About trimethyl-[4-[4-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]oxybutyl]azanium

trimethyl-[4-[4-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]oxybutyl]azanium (PubChem CID 59582327) has the molecular formula C17H34N3O3+ and a molecular weight of 328.48 g/mol. Its IUPAC name is trimethyl-[4-[4-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]oxybutyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-[4-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]oxybutyl]azanium
PubChem CID59582327
Molecular FormulaC17H34N3O3+
Molecular Weight328.48 g/mol
Exact Mass328.26
IUPAC Nametrimethyl-[4-[4-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]oxybutyl]azanium
SMILESCC(C)NC(=O)C1CCN(C(=O)OCCCC[N+](C)(C)C)CC1
InChIInChI=1S/C17H33N3O3/c1-14(2)18-16(21)15-8-10-19(11-9-15)17(22)23-13-7-6-12-20(3,4)5/h14-15H,6-13H2,1-5H3/p+1
InChIKeyCMESLJSAUAXOKT-UHFFFAOYSA-O
XLogP1.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[4-(propan-2-ylcarbamoyl)cyclohexanecarbonyl]amino]piperidine-1-carboxylate
CID 109144510
1-[2-[(2-methylpropan-2-yl)oxy]acetyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 155051717
1-N-cyclopropyl-4-N-propan-2-ylpiperidine-1,4-dicarboxamide
CID 47177764
4-methoxybutyl pyrrolidine-1-carboxylate
CID 172841954
ethyl 4-(methylcarbamoyl)piperidine-1-carboxylate
CID 60637131
ethyl 4-(1-phenylethylcarbamoyl)piperidine-1-carboxylate
CID 46798149
butyl 4-carbamimidoylpiperidine-1-carboxylate
CID 57232274
N-propan-2-yl-4-(pyrrolidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109144455
3-bromopropyl 4-methylpiperidine-1-carboxylate
CID 103970714
(9-methyl-10-oxoundecyl) 3-acetylpyrrolidine-1-carboxylate
CID 167213249
ethyl 4-[2-(2-methylpropanoylamino)ethylcarbamoyl]piperidine-1-carboxylate
CID 31011883
1-[4-(4-bromophenoxy)butanoyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 171138770

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[4-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]oxybutyl]azanium?
The IUPAC name of trimethyl-[4-[4-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]oxybutyl]azanium (CID 59582327) is trimethyl-[4-[4-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]oxybutyl]azanium.
What is the SMILES notation for trimethyl-[4-[4-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]oxybutyl]azanium?
The canonical SMILES for trimethyl-[4-[4-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]oxybutyl]azanium is CC(C)NC(=O)C1CCN(C(=O)OCCCC[N+](C)(C)C)CC1.
What is the InChIKey of trimethyl-[4-[4-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]oxybutyl]azanium?
The InChIKey is CMESLJSAUAXOKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H33N3O3/c1-14(2)18-16(21)15-8-10-19(11-9-15)17(22)23-13-7-6-12-20(3,4)5/h14-15H,6-13H2,1-5H3/p+1.
What are the key properties of trimethyl-[4-[4-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]oxybutyl]azanium?
trimethyl-[4-[4-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]oxybutyl]azanium has a molecular weight of 328.48 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[4-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]oxybutyl]azanium is sourced from PubChem (CID 59582327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).