tetrabutylazanium;acetate;hydrate

C18H41NO3 — CID 71328216

IUPACtetrabutylazanium;acetate;hydrate
SMILESCC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.O
InChIInChI=1S/C16H36N.C2H4O2.H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2(3)4;/h5-16H2,1-4H3;1H3,(H,3,4);1H2/q+1;;/p-1
InChIKeyAOLQSMHROKSHOT-UHFFFAOYSA-M
MW319.53 g/mol
LogP2.94
Rot. Bonds12

About tetrabutylazanium;acetate;hydrate

tetrabutylazanium;acetate;hydrate (PubChem CID 71328216) has the molecular formula C18H41NO3 and a molecular weight of 319.53 g/mol. Its IUPAC name is tetrabutylazanium;acetate;hydrate.

Molecular Properties

Compound Nametetrabutylazanium;acetate;hydrate
PubChem CID71328216
Molecular FormulaC18H41NO3
Molecular Weight319.53 g/mol
Exact Mass319.31
IUPAC Nametetrabutylazanium;acetate;hydrate
SMILESCC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.O
InChIInChI=1S/C16H36N.C2H4O2.H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2(3)4;/h5-16H2,1-4H3;1H3,(H,3,4);1H2/q+1;;/p-1
InChIKeyAOLQSMHROKSHOT-UHFFFAOYSA-M
XLogP2.94
TPSA71.63 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.53
LogP ≤ 52.94
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 tetrabutylazanium;acetate;hydrate?
The IUPAC name of tetrabutylazanium;acetate;hydrate (CID 71328216) is tetrabutylazanium;acetate;hydrate.
What is the SMILES notation for tetrabutylazanium;acetate;hydrate?
The canonical SMILES for tetrabutylazanium;acetate;hydrate is CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.O.
What is the InChIKey of tetrabutylazanium;acetate;hydrate?
The InChIKey is AOLQSMHROKSHOT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C2H4O2.H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2(3)4;/h5-16H2,1-4H3;1H3,(H,3,4);1H2/q+1;;/p-1.
What are the key properties of tetrabutylazanium;acetate;hydrate?
tetrabutylazanium;acetate;hydrate has a molecular weight of 319.53 g/mol, XLogP of 2.94, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;acetate;hydrate is sourced from PubChem (CID 71328216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).