docosyl(trimethyl)azanium;heptane-1-sulfonic acid

C32H70NO3S+ — CID 88671952

IUPACdocosyl(trimethyl)azanium;heptane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCS(=O)(=O)O
InChIInChI=1S/C25H54N.C7H16O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2,3)4;1-2-3-4-5-6-7-11(8,9)10/h5-25H2,1-4H3;2-7H2,1H3,(H,8,9,10)/q+1;
InChIKeyIABALLNVTZCCLS-UHFFFAOYSA-N
MW548.98 g/mol
LogP10.36
Rot. Bonds27

About docosyl(trimethyl)azanium;heptane-1-sulfonic acid

docosyl(trimethyl)azanium;heptane-1-sulfonic acid (PubChem CID 88671952) has the molecular formula C32H70NO3S+ and a molecular weight of 548.98 g/mol. Its IUPAC name is docosyl(trimethyl)azanium;heptane-1-sulfonic acid.

Molecular Properties

Compound Namedocosyl(trimethyl)azanium;heptane-1-sulfonic acid
PubChem CID88671952
Molecular FormulaC32H70NO3S+
Molecular Weight548.98 g/mol
Exact Mass548.51
IUPAC Namedocosyl(trimethyl)azanium;heptane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCS(=O)(=O)O
InChIInChI=1S/C25H54N.C7H16O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2,3)4;1-2-3-4-5-6-7-11(8,9)10/h5-25H2,1-4H3;2-7H2,1H3,(H,8,9,10)/q+1;
InChIKeyIABALLNVTZCCLS-UHFFFAOYSA-N
XLogP10.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.98
LogP ≤ 510.36
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

CID 87263567
CID 87263567
decane-1-sulfonic acid
CID 157391186
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
tri(pentadecyl)-(3-sulfopropyl)azanium
CID 101285425
heptadecyl(trimethyl)azanium;hydrogen sulfate
CID 172690127
hexyl(trimethyl)azanium;hydrogen sulfate
CID 44721199
azanium octadecane-1-sulfonic acid
CID 20560144
azane;octadecane-1-sulfonic acid
CID 173437409
decane-1-sulfonic acid;silver
CID 72587294
copper;dodecane-1-sulfonic acid
CID 87837218
dodecyl-diethyl-(4-sulfobutyl)azanium
CID 57238263

Frequently Asked Questions

What is the IUPAC name of docosyl(trimethyl)azanium;heptane-1-sulfonic acid?
The IUPAC name of docosyl(trimethyl)azanium;heptane-1-sulfonic acid (CID 88671952) is docosyl(trimethyl)azanium;heptane-1-sulfonic acid.
What is the SMILES notation for docosyl(trimethyl)azanium;heptane-1-sulfonic acid?
The canonical SMILES for docosyl(trimethyl)azanium;heptane-1-sulfonic acid is CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCS(=O)(=O)O.
What is the InChIKey of docosyl(trimethyl)azanium;heptane-1-sulfonic acid?
The InChIKey is IABALLNVTZCCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54N.C7H16O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2,3)4;1-2-3-4-5-6-7-11(8,9)10/h5-25H2,1-4H3;2-7H2,1H3,(H,8,9,10)/q+1;.
What are the key properties of docosyl(trimethyl)azanium;heptane-1-sulfonic acid?
docosyl(trimethyl)azanium;heptane-1-sulfonic acid has a molecular weight of 548.98 g/mol, XLogP of 10.36, 27 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl(trimethyl)azanium;heptane-1-sulfonic acid is sourced from PubChem (CID 88671952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).