tetrabutylazanium;1,3,5-triazinane-2,4,6-trione

C19H39N4O3+ — CID 66977649

IUPACtetrabutylazanium;1,3,5-triazinane-2,4,6-trione
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C16H36N.C3H3N3O3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-1-4-2(8)6-3(9)5-1/h5-16H2,1-4H3;(H3,4,5,6,7,8,9)/q+1;
InChIKeyBXSBFONFZVIACR-UHFFFAOYSA-N
MW371.55 g/mol
LogP2.76
Rot. Bonds12

About tetrabutylazanium;1,3,5-triazinane-2,4,6-trione

tetrabutylazanium;1,3,5-triazinane-2,4,6-trione (PubChem CID 66977649) has the molecular formula C19H39N4O3+ and a molecular weight of 371.55 g/mol. Its IUPAC name is tetrabutylazanium;1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Nametetrabutylazanium;1,3,5-triazinane-2,4,6-trione
PubChem CID66977649
Molecular FormulaC19H39N4O3+
Molecular Weight371.55 g/mol
Exact Mass371.30
IUPAC Nametetrabutylazanium;1,3,5-triazinane-2,4,6-trione
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=c1[nH]c(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C16H36N.C3H3N3O3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-1-4-2(8)6-3(9)5-1/h5-16H2,1-4H3;(H3,4,5,6,7,8,9)/q+1;
InChIKeyBXSBFONFZVIACR-UHFFFAOYSA-N
XLogP2.76
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 2723671
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CID 173386676
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CID 173225937
hydron;oxophosphane;tetrabutylazanium
CID 174884742
2-sulfanylidene-4H-[1,3]dithiolo[4,5-d]pyrimidine-5,7-dione;tetrabutylazanium
CID 126478211
tributyl(hexadecyl)azanium
CID 3083031
tetrabutylazanium;fluoride;dihydrate
CID 22343550
bis(palladium(2+));bis(tetrabutylazanium);hexachloride
CID 51000427
potassium;tetrabutylazanium;diiodide
CID 144841578
tetrabutylazanium;chloride;hydrobromide
CID 160850218
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CID 174703499

Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium;1,3,5-triazinane-2,4,6-trione?
The IUPAC name of tetrabutylazanium;1,3,5-triazinane-2,4,6-trione (CID 66977649) is tetrabutylazanium;1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for tetrabutylazanium;1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for tetrabutylazanium;1,3,5-triazinane-2,4,6-trione is CCCC[N+](CCCC)(CCCC)CCCC.O=c1[nH]c(=O)[nH]c(=O)[nH]1.
What is the InChIKey of tetrabutylazanium;1,3,5-triazinane-2,4,6-trione?
The InChIKey is BXSBFONFZVIACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C3H3N3O3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-1-4-2(8)6-3(9)5-1/h5-16H2,1-4H3;(H3,4,5,6,7,8,9)/q+1;.
What are the key properties of tetrabutylazanium;1,3,5-triazinane-2,4,6-trione?
tetrabutylazanium;1,3,5-triazinane-2,4,6-trione has a molecular weight of 371.55 g/mol, XLogP of 2.76, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 66977649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).