benzylsulfanylcarbamoylazanium;tetradecanoate

C22H38N2O3S — CID 135597261

IUPACbenzylsulfanylcarbamoylazanium;tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)[O-].[NH3+]C(=O)NSCc1ccccc1
InChIInChI=1S/C14H28O2.C8H10N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;9-8(11)10-12-6-7-4-2-1-3-5-7/h2-13H2,1H3,(H,15,16);1-5H,6H2,(H3,9,10,11)
InChIKeyUUMDGWBKOAECDT-UHFFFAOYSA-N
MW410.62 g/mol
LogP4.22
Rot. Bonds15

About benzylsulfanylcarbamoylazanium;tetradecanoate

benzylsulfanylcarbamoylazanium;tetradecanoate (PubChem CID 135597261) has the molecular formula C22H38N2O3S and a molecular weight of 410.62 g/mol. Its IUPAC name is benzylsulfanylcarbamoylazanium;tetradecanoate.

Molecular Properties

Compound Namebenzylsulfanylcarbamoylazanium;tetradecanoate
PubChem CID135597261
Molecular FormulaC22H38N2O3S
Molecular Weight410.62 g/mol
Exact Mass410.26
IUPAC Namebenzylsulfanylcarbamoylazanium;tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)[O-].[NH3+]C(=O)NSCc1ccccc1
InChIInChI=1S/C14H28O2.C8H10N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;9-8(11)10-12-6-7-4-2-1-3-5-7/h2-13H2,1H3,(H,15,16);1-5H,6H2,(H3,9,10,11)
InChIKeyUUMDGWBKOAECDT-UHFFFAOYSA-N
XLogP4.22
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.62
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 139301589
decanoate;phenylmercury(1+)
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benzyl(triphenyl)phosphanium;octadecanoate
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heptanoate;triphenylsulfanium
CID 87067214
S-benzyl dodecanethioate;S-benzyl tetradecanethioate
CID 161441582
dialuminum;tris(octadecanoate);tribenzoate
CID 18366499
disodium;dodecylbenzene;hydrogen sulfate;octadecanoate
CID 67779751
hexanoate;triphenylazanium
CID 139301475
barium(2+);bis(13-hydroxy-6-phenylmethoxyoctadecanoate)
CID 101300166
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709

Frequently Asked Questions

What is the IUPAC name of benzylsulfanylcarbamoylazanium;tetradecanoate?
The IUPAC name of benzylsulfanylcarbamoylazanium;tetradecanoate (CID 135597261) is benzylsulfanylcarbamoylazanium;tetradecanoate.
What is the SMILES notation for benzylsulfanylcarbamoylazanium;tetradecanoate?
The canonical SMILES for benzylsulfanylcarbamoylazanium;tetradecanoate is CCCCCCCCCCCCCC(=O)[O-].[NH3+]C(=O)NSCc1ccccc1.
What is the InChIKey of benzylsulfanylcarbamoylazanium;tetradecanoate?
The InChIKey is UUMDGWBKOAECDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2.C8H10N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;9-8(11)10-12-6-7-4-2-1-3-5-7/h2-13H2,1H3,(H,15,16);1-5H,6H2,(H3,9,10,11).
What are the key properties of benzylsulfanylcarbamoylazanium;tetradecanoate?
benzylsulfanylcarbamoylazanium;tetradecanoate has a molecular weight of 410.62 g/mol, XLogP of 4.22, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfanylcarbamoylazanium;tetradecanoate is sourced from PubChem (CID 135597261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).