benzyl(tripropyl)azanium;hydrogen sulfate

C16H29NO4S — CID 19980668

IUPACbenzyl(tripropyl)azanium;hydrogen sulfate
SMILESCCC[N+](CCC)(CCC)Cc1ccccc1.O=S(=O)([O-])O
InChIInChI=1S/C16H28N.H2O4S/c1-4-12-17(13-5-2,14-6-3)15-16-10-8-7-9-11-16;1-5(2,3)4/h7-11H,4-6,12-15H2,1-3H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyOLBZATMBCDYRGC-UHFFFAOYSA-M
MW331.48 g/mol
LogP3.24
Rot. Bonds8

About benzyl(tripropyl)azanium;hydrogen sulfate

benzyl(tripropyl)azanium;hydrogen sulfate (PubChem CID 19980668) has the molecular formula C16H29NO4S and a molecular weight of 331.48 g/mol. Its IUPAC name is benzyl(tripropyl)azanium;hydrogen sulfate.

Molecular Properties

Compound Namebenzyl(tripropyl)azanium;hydrogen sulfate
PubChem CID19980668
Molecular FormulaC16H29NO4S
Molecular Weight331.48 g/mol
Exact Mass331.18
IUPAC Namebenzyl(tripropyl)azanium;hydrogen sulfate
SMILESCCC[N+](CCC)(CCC)Cc1ccccc1.O=S(=O)([O-])O
InChIInChI=1S/C16H28N.H2O4S/c1-4-12-17(13-5-2,14-6-3)15-16-10-8-7-9-11-16;1-5(2,3)4/h7-11H,4-6,12-15H2,1-3H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyOLBZATMBCDYRGC-UHFFFAOYSA-M
XLogP3.24
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

azanium;benzyl(triethyl)azanium;hydrogen sulfate
CID 172746378
benzyl(tributyl)azanium;ethanesulfonate
CID 87092693
dibenzyl(dipropyl)azanium iodide
CID 87776687
dibenzyl-ethyl-propylazanium
CID 130331727
benzyl-heptadecyl-dipropylazanium
CID 160895154
benzyl(tributyl)azanium;4-methylbenzenesulfonate
CID 87092683
benzyl-dioctyl-propylazanium chloride
CID 88724211
benzyl-dipropyl-undecylazanium chloride
CID 20525514
benzyl(tributyl)azanium;2-hydroxynaphthalene-1-sulfonate
CID 19834289
benzyl(tributyl)azanium;chloride;hydrate
CID 141006059
benzyl(tributyl)azanium;bromide;hydrate
CID 156632314
benzyl(triethyl)azanium;hydrogen carbonate
CID 29687

Frequently Asked Questions

What is the IUPAC name of benzyl(tripropyl)azanium;hydrogen sulfate?
The IUPAC name of benzyl(tripropyl)azanium;hydrogen sulfate (CID 19980668) is benzyl(tripropyl)azanium;hydrogen sulfate.
What is the SMILES notation for benzyl(tripropyl)azanium;hydrogen sulfate?
The canonical SMILES for benzyl(tripropyl)azanium;hydrogen sulfate is CCC[N+](CCC)(CCC)Cc1ccccc1.O=S(=O)([O-])O.
What is the InChIKey of benzyl(tripropyl)azanium;hydrogen sulfate?
The InChIKey is OLBZATMBCDYRGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H28N.H2O4S/c1-4-12-17(13-5-2,14-6-3)15-16-10-8-7-9-11-16;1-5(2,3)4/h7-11H,4-6,12-15H2,1-3H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of benzyl(tripropyl)azanium;hydrogen sulfate?
benzyl(tripropyl)azanium;hydrogen sulfate has a molecular weight of 331.48 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(tripropyl)azanium;hydrogen sulfate is sourced from PubChem (CID 19980668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).