[1-(dodecylamino)-1-oxo-3-sulfanylpropan-2-yl]azanium

C15H33N2OS+ — CID 177260076

IUPAC[1-(dodecylamino)-1-oxo-3-sulfanylpropan-2-yl]azanium
SMILESCCCCCCCCCCCCNC(=O)C([NH3+])CS
InChIInChI=1S/C15H32N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-17-15(18)14(16)13-19/h14,19H,2-13,16H2,1H3,(H,17,18)/p+1
InChIKeyFYNZTBTWWXUWOW-UHFFFAOYSA-O
MW289.51 g/mol
LogP2.56
Rot. Bonds13

About [1-(dodecylamino)-1-oxo-3-sulfanylpropan-2-yl]azanium

[1-(dodecylamino)-1-oxo-3-sulfanylpropan-2-yl]azanium (PubChem CID 177260076) has the molecular formula C15H33N2OS+ and a molecular weight of 289.51 g/mol. Its IUPAC name is [1-(dodecylamino)-1-oxo-3-sulfanylpropan-2-yl]azanium.

Molecular Properties

Compound Name[1-(dodecylamino)-1-oxo-3-sulfanylpropan-2-yl]azanium
PubChem CID177260076
Molecular FormulaC15H33N2OS+
Molecular Weight289.51 g/mol
Exact Mass289.23
IUPAC Name[1-(dodecylamino)-1-oxo-3-sulfanylpropan-2-yl]azanium
SMILESCCCCCCCCCCCCNC(=O)C([NH3+])CS
InChIInChI=1S/C15H32N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-17-15(18)14(16)13-19/h14,19H,2-13,16H2,1H3,(H,17,18)/p+1
InChIKeyFYNZTBTWWXUWOW-UHFFFAOYSA-O
XLogP2.56
TPSA56.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.51
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[1,5-dioxo-1,5-bis(tetradecylamino)pentan-2-yl]azanium
CID 59935078
(2R,3R)-N,N'-dihexyl-2,3-dihydroxybutanediamide
CID 11392932
[5-[[amino(azaniumyl)methyl]amino]-1-oxo-1-(tetradecylamino)pentan-2-yl]azanium dichloride
CID 175685044
2-ethyl-N-undecylpentanamide
CID 160695439
N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide
CID 155935614
octylcarbamothioic S-acid
CID 25085683
N-octadecyl-2-octylicosanamide
CID 154636535
N,N'-diheptyloxamide
CID 3417538
2-methyl-N-nonyldecanamide
CID 141429494
(2R)-2-amino-N-tetradecylbutanamide
CID 158842614
2,3-dihydroxy-N-tetradecylpropanamide
CID 172845175
N-hexyl-2-[1-(hexylamino)-1-oxopropan-2-yl]oxypropanamide
CID 175959027

Frequently Asked Questions

What is the IUPAC name of [1-(dodecylamino)-1-oxo-3-sulfanylpropan-2-yl]azanium?
The IUPAC name of [1-(dodecylamino)-1-oxo-3-sulfanylpropan-2-yl]azanium (CID 177260076) is [1-(dodecylamino)-1-oxo-3-sulfanylpropan-2-yl]azanium.
What is the SMILES notation for [1-(dodecylamino)-1-oxo-3-sulfanylpropan-2-yl]azanium?
The canonical SMILES for [1-(dodecylamino)-1-oxo-3-sulfanylpropan-2-yl]azanium is CCCCCCCCCCCCNC(=O)C([NH3+])CS.
What is the InChIKey of [1-(dodecylamino)-1-oxo-3-sulfanylpropan-2-yl]azanium?
The InChIKey is FYNZTBTWWXUWOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H32N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-17-15(18)14(16)13-19/h14,19H,2-13,16H2,1H3,(H,17,18)/p+1.
What are the key properties of [1-(dodecylamino)-1-oxo-3-sulfanylpropan-2-yl]azanium?
[1-(dodecylamino)-1-oxo-3-sulfanylpropan-2-yl]azanium has a molecular weight of 289.51 g/mol, XLogP of 2.56, 13 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dodecylamino)-1-oxo-3-sulfanylpropan-2-yl]azanium is sourced from PubChem (CID 177260076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).