tetrabutylazanium;urea;bromide

C17H40BrN3O — CID 158111645

IUPACtetrabutylazanium;urea;bromide
SMILESCCCC[N+](CCCC)(CCCC)CCCC.NC(N)=O.[Br-]
InChIInChI=1S/C16H36N.CH4N2O.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3)4;/h5-16H2,1-4H3;(H4,2,3,4);1H/q+1;;/p-1
InChIKeyFQMWYTJUVHPHKW-UHFFFAOYSA-M
MW382.43 g/mol
LogP1.03
Rot. Bonds12

About tetrabutylazanium;urea;bromide

tetrabutylazanium;urea;bromide (PubChem CID 158111645) has the molecular formula C17H40BrN3O and a molecular weight of 382.43 g/mol. Its IUPAC name is tetrabutylazanium;urea;bromide.

Molecular Properties

Compound Nametetrabutylazanium;urea;bromide
PubChem CID158111645
Molecular FormulaC17H40BrN3O
Molecular Weight382.43 g/mol
Exact Mass381.24
IUPAC Nametetrabutylazanium;urea;bromide
SMILESCCCC[N+](CCCC)(CCCC)CCCC.NC(N)=O.[Br-]
InChIInChI=1S/C16H36N.CH4N2O.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3)4;/h5-16H2,1-4H3;(H4,2,3,4);1H/q+1;;/p-1
InChIKeyFQMWYTJUVHPHKW-UHFFFAOYSA-M
XLogP1.03
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(tetrabutylazanium);carbonate
CID 14746847
dibutyl(dihexadecyl)azanium bromide
CID 87776722
tributyl(dodecyl)azanium bromide
CID 19858509
tributyl(octacosyl)azanium bromide
CID 153322850
sodium;carbonic acid;hydride;tetrabutylazanium;hydrobromide
CID 173184972
tris(3-amino-3-oxopropyl)-octadecylazanium
CID 71341834
butyl(tripentyl)azanium
CID 14022644
dodecane;tetrabutylazanium
CID 173225937
tetrabutylazanium hydroxide
CID 2723671
tetrabutylazanium;pentahydrate
CID 173386676
pentanedioic acid;tetrabutylazanium
CID 87067487
ethanol;tetrabutylazanium;chloride
CID 175552872

Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium;urea;bromide?
The IUPAC name of tetrabutylazanium;urea;bromide (CID 158111645) is tetrabutylazanium;urea;bromide.
What is the SMILES notation for tetrabutylazanium;urea;bromide?
The canonical SMILES for tetrabutylazanium;urea;bromide is CCCC[N+](CCCC)(CCCC)CCCC.NC(N)=O.[Br-].
What is the InChIKey of tetrabutylazanium;urea;bromide?
The InChIKey is FQMWYTJUVHPHKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.CH4N2O.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2-1(3)4;/h5-16H2,1-4H3;(H4,2,3,4);1H/q+1;;/p-1.
What are the key properties of tetrabutylazanium;urea;bromide?
tetrabutylazanium;urea;bromide has a molecular weight of 382.43 g/mol, XLogP of 1.03, 12 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;urea;bromide is sourced from PubChem (CID 158111645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).