benzyl(tributyl)azanium;chloride;hydrate

C19H36ClNO — CID 141006059

IUPACbenzyl(tributyl)azanium;chloride;hydrate
SMILESCCCC[N+](CCCC)(CCCC)Cc1ccccc1.O.[Cl-]
InChIInChI=1S/C19H34N.ClH.H2O/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;;/h10-14H,4-9,15-18H2,1-3H3;1H;1H2/q+1;;/p-1
InChIKeyUWYCEIVACLZKSV-UHFFFAOYSA-M
MW329.96 g/mol
LogP1.58
Rot. Bonds11

About benzyl(tributyl)azanium;chloride;hydrate

benzyl(tributyl)azanium;chloride;hydrate (PubChem CID 141006059) has the molecular formula C19H36ClNO and a molecular weight of 329.96 g/mol. Its IUPAC name is benzyl(tributyl)azanium;chloride;hydrate.

Molecular Properties

Compound Namebenzyl(tributyl)azanium;chloride;hydrate
PubChem CID141006059
Molecular FormulaC19H36ClNO
Molecular Weight329.96 g/mol
Exact Mass329.25
IUPAC Namebenzyl(tributyl)azanium;chloride;hydrate
SMILESCCCC[N+](CCCC)(CCCC)Cc1ccccc1.O.[Cl-]
InChIInChI=1S/C19H34N.ClH.H2O/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;;/h10-14H,4-9,15-18H2,1-3H3;1H;1H2/q+1;;/p-1
InChIKeyUWYCEIVACLZKSV-UHFFFAOYSA-M
XLogP1.58
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.96
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

benzyl(tributyl)azanium;bromide;hydrate
CID 156632314
benzyl-butyl-didodecylazanium
CID 156729719
benzyl-tri(tetradecyl)azanium
CID 90292155
benzyl-dipropyl-undecylazanium chloride
CID 20525514
benzyl-dioctyl-propylazanium chloride
CID 88724211
benzyl(triheptyl)azanium bromide
CID 88807131
benzyl-(4-bromobutyl)-dibutylazanium
CID 168867163
benzyl-heptadecyl-dipropylazanium
CID 160895154
dibenzyl(dioctyl)azanium
CID 87777407
tribenzyl(heptadecyl)azanium
CID 87810637
benzyl(tributyl)azanium;ethanesulfonate
CID 87092693
tribenzyl(heptyl)azanium iodide
CID 87777653

Frequently Asked Questions

What is the IUPAC name of benzyl(tributyl)azanium;chloride;hydrate?
The IUPAC name of benzyl(tributyl)azanium;chloride;hydrate (CID 141006059) is benzyl(tributyl)azanium;chloride;hydrate.
What is the SMILES notation for benzyl(tributyl)azanium;chloride;hydrate?
The canonical SMILES for benzyl(tributyl)azanium;chloride;hydrate is CCCC[N+](CCCC)(CCCC)Cc1ccccc1.O.[Cl-].
What is the InChIKey of benzyl(tributyl)azanium;chloride;hydrate?
The InChIKey is UWYCEIVACLZKSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H34N.ClH.H2O/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;;/h10-14H,4-9,15-18H2,1-3H3;1H;1H2/q+1;;/p-1.
What are the key properties of benzyl(tributyl)azanium;chloride;hydrate?
benzyl(tributyl)azanium;chloride;hydrate has a molecular weight of 329.96 g/mol, XLogP of 1.58, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(tributyl)azanium;chloride;hydrate is sourced from PubChem (CID 141006059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).