3-[icosyl(dimethyl)azaniumyl]butane-1-sulfonate

C26H55NO3S — CID 21393072

IUPAC3-[icosyl(dimethyl)azaniumyl]butane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C26H55NO3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(3,4)26(2)23-25-31(28,29)30/h26H,5-25H2,1-4H3
InChIKeyVPECFKFSUUOKOH-UHFFFAOYSA-N
MW461.80 g/mol
LogP7.43
Rot. Bonds23

About 3-[icosyl(dimethyl)azaniumyl]butane-1-sulfonate

3-[icosyl(dimethyl)azaniumyl]butane-1-sulfonate (PubChem CID 21393072) has the molecular formula C26H55NO3S and a molecular weight of 461.80 g/mol. Its IUPAC name is 3-[icosyl(dimethyl)azaniumyl]butane-1-sulfonate.

Molecular Properties

Compound Name3-[icosyl(dimethyl)azaniumyl]butane-1-sulfonate
PubChem CID21393072
Molecular FormulaC26H55NO3S
Molecular Weight461.80 g/mol
Exact Mass461.39
IUPAC Name3-[icosyl(dimethyl)azaniumyl]butane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C(C)CCS(=O)(=O)[O-]
InChIInChI=1S/C26H55NO3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(3,4)26(2)23-25-31(28,29)30/h26H,5-25H2,1-4H3
InChIKeyVPECFKFSUUOKOH-UHFFFAOYSA-N
XLogP7.43
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.80
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

decyl-dimethyl-pentadecan-2-ylazanium
CID 88599864
decan-2-yl-dimethyl-pentadecylazanium
CID 87697488
heptadecan-2-yl-hexadecyl-dimethylazanium
CID 175181629
hexadecan-2-yl-hexadecyl-dimethylazanium chloride
CID 141338407
dodecyl-dimethyl-(1-sulfopropan-2-yl)azanium
CID 19594164
3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
decyl(trimethyl)azanium;octane-1-sulfonate
CID 159252289
2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
CID 15047029
propane-1-sulfonate;trihexyl(methyl)azanium
CID 87092948
3-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397
3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron
CID 101332740

Frequently Asked Questions

What is the IUPAC name of 3-[icosyl(dimethyl)azaniumyl]butane-1-sulfonate?
The IUPAC name of 3-[icosyl(dimethyl)azaniumyl]butane-1-sulfonate (CID 21393072) is 3-[icosyl(dimethyl)azaniumyl]butane-1-sulfonate.
What is the SMILES notation for 3-[icosyl(dimethyl)azaniumyl]butane-1-sulfonate?
The canonical SMILES for 3-[icosyl(dimethyl)azaniumyl]butane-1-sulfonate is CCCCCCCCCCCCCCCCCCCC[N+](C)(C)C(C)CCS(=O)(=O)[O-].
What is the InChIKey of 3-[icosyl(dimethyl)azaniumyl]butane-1-sulfonate?
The InChIKey is VPECFKFSUUOKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55NO3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(3,4)26(2)23-25-31(28,29)30/h26H,5-25H2,1-4H3.
What are the key properties of 3-[icosyl(dimethyl)azaniumyl]butane-1-sulfonate?
3-[icosyl(dimethyl)azaniumyl]butane-1-sulfonate has a molecular weight of 461.80 g/mol, XLogP of 7.43, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[icosyl(dimethyl)azaniumyl]butane-1-sulfonate is sourced from PubChem (CID 21393072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).