dodecyl-diethyl-(4-sulfobutyl)azanium

C20H44NO3S+ — CID 57238263

IUPACdodecyl-diethyl-(4-sulfobutyl)azanium
SMILESCCCCCCCCCCCC[N+](CC)(CC)CCCCS(=O)(=O)O
InChIInChI=1S/C20H43NO3S/c1-4-7-8-9-10-11-12-13-14-15-18-21(5-2,6-3)19-16-17-20-25(22,23)24/h4-20H2,1-3H3/p+1
InChIKeyOEGJKSWEVWYFMI-UHFFFAOYSA-O
MW378.64 g/mol
LogP5.43
Rot. Bonds18

About dodecyl-diethyl-(4-sulfobutyl)azanium

dodecyl-diethyl-(4-sulfobutyl)azanium (PubChem CID 57238263) has the molecular formula C20H44NO3S+ and a molecular weight of 378.64 g/mol. Its IUPAC name is dodecyl-diethyl-(4-sulfobutyl)azanium.

Molecular Properties

Compound Namedodecyl-diethyl-(4-sulfobutyl)azanium
PubChem CID57238263
Molecular FormulaC20H44NO3S+
Molecular Weight378.64 g/mol
Exact Mass378.30
IUPAC Namedodecyl-diethyl-(4-sulfobutyl)azanium
SMILESCCCCCCCCCCCC[N+](CC)(CC)CCCCS(=O)(=O)O
InChIInChI=1S/C20H43NO3S/c1-4-7-8-9-10-11-12-13-14-15-18-21(5-2,6-3)19-16-17-20-25(22,23)24/h4-20H2,1-3H3/p+1
InChIKeyOEGJKSWEVWYFMI-UHFFFAOYSA-O
XLogP5.43
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 55.43
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tetraethylazanium;undecane-1-sulfonic acid
CID 174871658
tri(pentadecyl)-(3-sulfopropyl)azanium
CID 101285425
2-sulfoethyl-tri(tetracosyl)azanium
CID 101285404
tri(nonyl)-(2-sulfoethyl)azanium
CID 101285374
ethanesulfonic acid;tetrahexylazanium
CID 87092635
decane-1-sulfonic acid
CID 157391186
docosyl(trimethyl)azanium;heptane-1-sulfonic acid
CID 88671952
azanium octadecane-1-sulfonic acid
CID 20560144
copper;dodecane-1-sulfonic acid
CID 87837218
CID 87263567
CID 87263567
decane-1-sulfonic acid;silver
CID 72587294
azane;octadecane-1-sulfonic acid
CID 173437409

Frequently Asked Questions

What is the IUPAC name of dodecyl-diethyl-(4-sulfobutyl)azanium?
The IUPAC name of dodecyl-diethyl-(4-sulfobutyl)azanium (CID 57238263) is dodecyl-diethyl-(4-sulfobutyl)azanium.
What is the SMILES notation for dodecyl-diethyl-(4-sulfobutyl)azanium?
The canonical SMILES for dodecyl-diethyl-(4-sulfobutyl)azanium is CCCCCCCCCCCC[N+](CC)(CC)CCCCS(=O)(=O)O.
What is the InChIKey of dodecyl-diethyl-(4-sulfobutyl)azanium?
The InChIKey is OEGJKSWEVWYFMI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H43NO3S/c1-4-7-8-9-10-11-12-13-14-15-18-21(5-2,6-3)19-16-17-20-25(22,23)24/h4-20H2,1-3H3/p+1.
What are the key properties of dodecyl-diethyl-(4-sulfobutyl)azanium?
dodecyl-diethyl-(4-sulfobutyl)azanium has a molecular weight of 378.64 g/mol, XLogP of 5.43, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-diethyl-(4-sulfobutyl)azanium is sourced from PubChem (CID 57238263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).