3-[[3-hexoxy-2-(hexoxymethyl)-2-methylpropyl]-dimethylazaniumyl]propane-1-sulfonate

C22H47NO5S — CID 53477172

IUPAC3-[[3-hexoxy-2-(hexoxymethyl)-2-methylpropyl]-dimethylazaniumyl]propane-1-sulfonate
SMILESCCCCCCOCC(C)(COCCCCCC)C[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C22H47NO5S/c1-6-8-10-12-16-27-20-22(3,21-28-17-13-11-9-7-2)19-23(4,5)15-14-18-29(24,25)26/h6-21H2,1-5H3
InChIKeySRQALVHTYMFWBF-UHFFFAOYSA-N
MW437.69 g/mol
LogP4.20
Rot. Bonds20

About 3-[[3-hexoxy-2-(hexoxymethyl)-2-methylpropyl]-dimethylazaniumyl]propane-1-sulfonate

3-[[3-hexoxy-2-(hexoxymethyl)-2-methylpropyl]-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 53477172) has the molecular formula C22H47NO5S and a molecular weight of 437.69 g/mol. Its IUPAC name is 3-[[3-hexoxy-2-(hexoxymethyl)-2-methylpropyl]-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[[3-hexoxy-2-(hexoxymethyl)-2-methylpropyl]-dimethylazaniumyl]propane-1-sulfonate
PubChem CID53477172
Molecular FormulaC22H47NO5S
Molecular Weight437.69 g/mol
Exact Mass437.32
IUPAC Name3-[[3-hexoxy-2-(hexoxymethyl)-2-methylpropyl]-dimethylazaniumyl]propane-1-sulfonate
SMILESCCCCCCOCC(C)(COCCCCCC)C[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C22H47NO5S/c1-6-8-10-12-16-27-20-22(3,21-28-17-13-11-9-7-2)19-23(4,5)15-14-18-29(24,25)26/h6-21H2,1-5H3
InChIKeySRQALVHTYMFWBF-UHFFFAOYSA-N
XLogP4.20
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.69
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-[(2-hexoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate
CID 58463213
3-[(2-heptoxy-2-methylpropyl)-dimethylazaniumyl]propane-1-sulfonate
CID 58463216
3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
3-[[2-(2-dodecoxyethoxy)-2-oxoethyl]-dimethylazaniumyl]propane-1-sulfonate
CID 177466237
sodium 4-(2-octadecoxyethoxy)butane-1-sulfonate
CID 153455572
3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron
CID 101332740
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
sodium 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanesulfonate
CID 175793635
2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
CID 15047029
3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397
disodium;1-tridecoxytridecane;sulfate
CID 57376278
diazanium;1-hexadecoxyhexadecane;sulfate
CID 158502564

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hexoxy-2-(hexoxymethyl)-2-methylpropyl]-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[[3-hexoxy-2-(hexoxymethyl)-2-methylpropyl]-dimethylazaniumyl]propane-1-sulfonate (CID 53477172) is 3-[[3-hexoxy-2-(hexoxymethyl)-2-methylpropyl]-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[[3-hexoxy-2-(hexoxymethyl)-2-methylpropyl]-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[[3-hexoxy-2-(hexoxymethyl)-2-methylpropyl]-dimethylazaniumyl]propane-1-sulfonate is CCCCCCOCC(C)(COCCCCCC)C[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[[3-hexoxy-2-(hexoxymethyl)-2-methylpropyl]-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is SRQALVHTYMFWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NO5S/c1-6-8-10-12-16-27-20-22(3,21-28-17-13-11-9-7-2)19-23(4,5)15-14-18-29(24,25)26/h6-21H2,1-5H3.
What are the key properties of 3-[[3-hexoxy-2-(hexoxymethyl)-2-methylpropyl]-dimethylazaniumyl]propane-1-sulfonate?
3-[[3-hexoxy-2-(hexoxymethyl)-2-methylpropyl]-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 437.69 g/mol, XLogP of 4.20, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hexoxy-2-(hexoxymethyl)-2-methylpropyl]-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 53477172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).