acetic acid;S-phenylthiohydroxylamine;tetrabutylazanium;acetate

C26H50N2O4S — CID 175553455

IUPACacetic acid;S-phenylthiohydroxylamine;tetrabutylazanium;acetate
SMILESCC(=O)O.CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.NSc1ccccc1
InChIInChI=1S/C16H36N.C6H7NS.2C2H4O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-8-6-4-2-1-3-5-6;2*1-2(3)4/h5-16H2,1-4H3;1-5H,7H2;2*1H3,(H,3,4)/q+1;;;/p-1
InChIKeyZHRIOEVCAYSRGE-UHFFFAOYSA-M
MW486.76 g/mol
LogP5.50
Rot. Bonds13

About acetic acid;S-phenylthiohydroxylamine;tetrabutylazanium;acetate

acetic acid;S-phenylthiohydroxylamine;tetrabutylazanium;acetate (PubChem CID 175553455) has the molecular formula C26H50N2O4S and a molecular weight of 486.76 g/mol. Its IUPAC name is acetic acid;S-phenylthiohydroxylamine;tetrabutylazanium;acetate.

Molecular Properties

Compound Nameacetic acid;S-phenylthiohydroxylamine;tetrabutylazanium;acetate
PubChem CID175553455
Molecular FormulaC26H50N2O4S
Molecular Weight486.76 g/mol
Exact Mass486.35
IUPAC Nameacetic acid;S-phenylthiohydroxylamine;tetrabutylazanium;acetate
SMILESCC(=O)O.CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.NSc1ccccc1
InChIInChI=1S/C16H36N.C6H7NS.2C2H4O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-8-6-4-2-1-3-5-6;2*1-2(3)4/h5-16H2,1-4H3;1-5H,7H2;2*1H3,(H,3,4)/q+1;;;/p-1
InChIKeyZHRIOEVCAYSRGE-UHFFFAOYSA-M
XLogP5.50
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.76
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropanoate;tetrabutylazanium
CID 164672874
2-amino-2-phenylacetate;tetrabutylazanium
CID 141256319
6-oxo-6-phenylmethoxyhexanoate;tetrabutylazanium
CID 14479936
4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium
CID 139744999
bis(tetrabutylazanium);carbonate
CID 14746847
phthalate;tris(tetrabutylazanium);formate
CID 159902658
heptanoate;triphenylsulfanium
CID 87067214
4-methylbenzoate;tetrabutylazanium
CID 66598661
2-iodobenzoate;tetrabutylazanium
CID 156506348
2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium
CID 173406267
19-(tributylazaniumyl)nonadecanoate
CID 172767534
10-(tributylazaniumyl)decanoate
CID 172737661

Frequently Asked Questions

What is the IUPAC name of acetic acid;S-phenylthiohydroxylamine;tetrabutylazanium;acetate?
The IUPAC name of acetic acid;S-phenylthiohydroxylamine;tetrabutylazanium;acetate (CID 175553455) is acetic acid;S-phenylthiohydroxylamine;tetrabutylazanium;acetate.
What is the SMILES notation for acetic acid;S-phenylthiohydroxylamine;tetrabutylazanium;acetate?
The canonical SMILES for acetic acid;S-phenylthiohydroxylamine;tetrabutylazanium;acetate is CC(=O)O.CC(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.NSc1ccccc1.
What is the InChIKey of acetic acid;S-phenylthiohydroxylamine;tetrabutylazanium;acetate?
The InChIKey is ZHRIOEVCAYSRGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C6H7NS.2C2H4O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-8-6-4-2-1-3-5-6;2*1-2(3)4/h5-16H2,1-4H3;1-5H,7H2;2*1H3,(H,3,4)/q+1;;;/p-1.
What are the key properties of acetic acid;S-phenylthiohydroxylamine;tetrabutylazanium;acetate?
acetic acid;S-phenylthiohydroxylamine;tetrabutylazanium;acetate has a molecular weight of 486.76 g/mol, XLogP of 5.50, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;S-phenylthiohydroxylamine;tetrabutylazanium;acetate is sourced from PubChem (CID 175553455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).