4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate

C21H45NO3S — CID 59502469

IUPAC4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
SMILESCCCCCCCCCCCCCCC[N+](C)(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C21H45NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(2,3)20-17-18-21-26(23,24)25/h4-21H2,1-3H3
InChIKeyBLUNAXCNXHQRTI-UHFFFAOYSA-N
MW391.66 g/mol
LogP5.48
Rot. Bonds19

About 4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate

4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate (PubChem CID 59502469) has the molecular formula C21H45NO3S and a molecular weight of 391.66 g/mol. Its IUPAC name is 4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
PubChem CID59502469
Molecular FormulaC21H45NO3S
Molecular Weight391.66 g/mol
Exact Mass391.31
IUPAC Name4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
SMILESCCCCCCCCCCCCCCC[N+](C)(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C21H45NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(2,3)20-17-18-21-26(23,24)25/h4-21H2,1-3H3
InChIKeyBLUNAXCNXHQRTI-UHFFFAOYSA-N
XLogP5.48
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.66
LogP ≤ 55.48
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

3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
3-[dimethyl(tridecyl)azaniumyl]propane-1-sulfonate;hydron
CID 101332740
2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
CID 15047029
decyl(trimethyl)azanium;octane-1-sulfonate
CID 159252289
didecyl(dimethyl)azanium sulfate
CID 21195390
[dodecyl(dimethyl)azaniumyl]methanesulfonate
CID 44554182
[hexadecyl(dimethyl)azaniumyl]methanesulfonate
CID 172765002
decyl-hexyl-dimethylazanium;hydron;sulfate
CID 134207388
silver pentadecane-1-sulfonate
CID 102573896
lithium hexane-1-sulfonate
CID 87141758
CID 21277428
CID 21277428
cesium hexane-1-sulfonate
CID 141317548

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate?
The IUPAC name of 4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate (CID 59502469) is 4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate.
What is the SMILES notation for 4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate?
The canonical SMILES for 4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate is CCCCCCCCCCCCCCC[N+](C)(C)CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate?
The InChIKey is BLUNAXCNXHQRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(2,3)20-17-18-21-26(23,24)25/h4-21H2,1-3H3.
What are the key properties of 4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate?
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate has a molecular weight of 391.66 g/mol, XLogP of 5.48, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate is sourced from PubChem (CID 59502469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).