trimethyl-[11-oxo-11-(2-sulfanylethylamino)undecyl]azanium

C16H35N2OS+ — CID 101009162

IUPACtrimethyl-[11-oxo-11-(2-sulfanylethylamino)undecyl]azanium
SMILESC[N+](C)(C)CCCCCCCCCCC(=O)NCCS
InChIInChI=1S/C16H34N2OS/c1-18(2,3)14-11-9-7-5-4-6-8-10-12-16(19)17-13-15-20/h4-15H2,1-3H3,(H-,17,19,20)/p+1
InChIKeyCZNAWKJNOOSNOO-UHFFFAOYSA-O
MW303.54 g/mol
LogP3.25
Rot. Bonds13

About trimethyl-[11-oxo-11-(2-sulfanylethylamino)undecyl]azanium

trimethyl-[11-oxo-11-(2-sulfanylethylamino)undecyl]azanium (PubChem CID 101009162) has the molecular formula C16H35N2OS+ and a molecular weight of 303.54 g/mol. Its IUPAC name is trimethyl-[11-oxo-11-(2-sulfanylethylamino)undecyl]azanium.

Molecular Properties

Compound Nametrimethyl-[11-oxo-11-(2-sulfanylethylamino)undecyl]azanium
PubChem CID101009162
Molecular FormulaC16H35N2OS+
Molecular Weight303.54 g/mol
Exact Mass303.25
IUPAC Nametrimethyl-[11-oxo-11-(2-sulfanylethylamino)undecyl]azanium
SMILESC[N+](C)(C)CCCCCCCCCCC(=O)NCCS
InChIInChI=1S/C16H34N2OS/c1-18(2,3)14-11-9-7-5-4-6-8-10-12-16(19)17-13-15-20/h4-15H2,1-3H3,(H-,17,19,20)/p+1
InChIKeyCZNAWKJNOOSNOO-UHFFFAOYSA-O
XLogP3.25
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.54
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 521749
trimethyl-[3-(octadecanoylamino)propyl]azanium chloride
CID 3015139
2-(heptanoylamino)ethyl-trimethylazanium
CID 101274918
dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium
CID 139878279
trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
CID 6437413
3-(dec-9-enoylamino)propyl-hydroxy-dimethylazanium;3-(dec-9-enoylamino)propyl-trimethylazanium
CID 160759465
3-[11-[methoxy(dimethyl)silyl]undecanoylamino]propyl-trimethylazanium iodide
CID 11670562
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
4-sulfanyl-N-[2-(4-sulfanylbutanoylamino)ethyl]butanamide
CID 11817935
3-[11-(3-amino-3-oxopropyl)sulfanylundecanoylamino]propyl-trimethylazanium
CID 159381192
dimethyl-bis[2-(tetradecanoylamino)ethyl]azanium
CID 166487544
N-(5-sulfanylpentyl)hexanamide
CID 178061899

Frequently Asked Questions

What is the IUPAC name of trimethyl-[11-oxo-11-(2-sulfanylethylamino)undecyl]azanium?
The IUPAC name of trimethyl-[11-oxo-11-(2-sulfanylethylamino)undecyl]azanium (CID 101009162) is trimethyl-[11-oxo-11-(2-sulfanylethylamino)undecyl]azanium.
What is the SMILES notation for trimethyl-[11-oxo-11-(2-sulfanylethylamino)undecyl]azanium?
The canonical SMILES for trimethyl-[11-oxo-11-(2-sulfanylethylamino)undecyl]azanium is C[N+](C)(C)CCCCCCCCCCC(=O)NCCS.
What is the InChIKey of trimethyl-[11-oxo-11-(2-sulfanylethylamino)undecyl]azanium?
The InChIKey is CZNAWKJNOOSNOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H34N2OS/c1-18(2,3)14-11-9-7-5-4-6-8-10-12-16(19)17-13-15-20/h4-15H2,1-3H3,(H-,17,19,20)/p+1.
What are the key properties of trimethyl-[11-oxo-11-(2-sulfanylethylamino)undecyl]azanium?
trimethyl-[11-oxo-11-(2-sulfanylethylamino)undecyl]azanium has a molecular weight of 303.54 g/mol, XLogP of 3.25, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[11-oxo-11-(2-sulfanylethylamino)undecyl]azanium is sourced from PubChem (CID 101009162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).