4-(tripropylazaniumyl)butane-1-sulfonate

C13H29NO3S — CID 172751991

IUPAC4-(tripropylazaniumyl)butane-1-sulfonate
SMILESCCC[N+](CCC)(CCC)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C13H29NO3S/c1-4-9-14(10-5-2,11-6-3)12-7-8-13-18(15,16)17/h4-13H2,1-3H3
InChIKeyKMPFVDBNNJTNIX-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.36
Rot. Bonds11

About 4-(tripropylazaniumyl)butane-1-sulfonate

4-(tripropylazaniumyl)butane-1-sulfonate (PubChem CID 172751991) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 4-(tripropylazaniumyl)butane-1-sulfonate.

Molecular Properties

Compound Name4-(tripropylazaniumyl)butane-1-sulfonate
PubChem CID172751991
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC Name4-(tripropylazaniumyl)butane-1-sulfonate
SMILESCCC[N+](CCC)(CCC)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C13H29NO3S/c1-4-9-14(10-5-2,11-6-3)12-7-8-13-18(15,16)17/h4-13H2,1-3H3
InChIKeyKMPFVDBNNJTNIX-UHFFFAOYSA-N
XLogP2.36
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.36
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-(trioctylazaniumyl)propane-1-sulfonate
CID 172850397
4-chlorobutane-1-sulfonate;tetrabutylazanium
CID 86654806
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
decyl(trimethyl)azanium;octane-1-sulfonate
CID 159252289
sulfuric acid;4-(triethylazaniumyl)butane-1-sulfonate
CID 171376195
silver pentadecane-1-sulfonate
CID 102573896
CID 21277428
CID 21277428
silver decane-1-sulfonate
CID 18615614
lithium hexane-1-sulfonate
CID 87141758
cesium hexane-1-sulfonate
CID 141317548
dodecane-1-sulfonate;tetraethylazanium
CID 88607705
potassium undecane-1-sulfonate
CID 23711356

Frequently Asked Questions

What is the IUPAC name of 4-(tripropylazaniumyl)butane-1-sulfonate?
The IUPAC name of 4-(tripropylazaniumyl)butane-1-sulfonate (CID 172751991) is 4-(tripropylazaniumyl)butane-1-sulfonate.
What is the SMILES notation for 4-(tripropylazaniumyl)butane-1-sulfonate?
The canonical SMILES for 4-(tripropylazaniumyl)butane-1-sulfonate is CCC[N+](CCC)(CCC)CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-(tripropylazaniumyl)butane-1-sulfonate?
The InChIKey is KMPFVDBNNJTNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3S/c1-4-9-14(10-5-2,11-6-3)12-7-8-13-18(15,16)17/h4-13H2,1-3H3.
What are the key properties of 4-(tripropylazaniumyl)butane-1-sulfonate?
4-(tripropylazaniumyl)butane-1-sulfonate has a molecular weight of 279.45 g/mol, XLogP of 2.36, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tripropylazaniumyl)butane-1-sulfonate is sourced from PubChem (CID 172751991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).