4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate

C14H29NO5S — CID 59471098

IUPAC4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate
SMILESCCC(C)C(=O)OCCC[N+](C)(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C14H29NO5S/c1-5-13(2)14(16)20-11-8-10-15(3,4)9-6-7-12-21(17,18)19/h13H,5-12H2,1-4H3
InChIKeyHISDTBJRLRFSNI-UHFFFAOYSA-N
MW323.45 g/mol
LogP1.37
Rot. Bonds11

About 4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate

4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate (PubChem CID 59471098) has the molecular formula C14H29NO5S and a molecular weight of 323.45 g/mol. Its IUPAC name is 4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate
PubChem CID59471098
Molecular FormulaC14H29NO5S
Molecular Weight323.45 g/mol
Exact Mass323.18
IUPAC Name4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate
SMILESCCC(C)C(=O)OCCC[N+](C)(C)CCCCS(=O)(=O)[O-]
InChIInChI=1S/C14H29NO5S/c1-5-13(2)14(16)20-11-8-10-15(3,4)9-6-7-12-21(17,18)19/h13H,5-12H2,1-4H3
InChIKeyHISDTBJRLRFSNI-UHFFFAOYSA-N
XLogP1.37
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.45
LogP ≤ 51.37
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

potassium 3-(2-methylbutanoyloxy)propane-1-sulfonate
CID 58819367
4-[3-[3-[dimethyl(4-sulfonatobutyl)azaniumyl]propyl-(2-methylbutanoyl)amino]propyl-dimethylazaniumyl]butane-1-sulfonate
CID 135274059
trimethyl-[3-(2-methylbutanoyloxy)propyl]azanium
CID 20764960
3-[2-(5-butoxy-2,2,4-trimethyl-5-oxopentanoyl)oxyethyl-dimethylazaniumyl]propane-1-sulfonate
CID 123355432
3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate
CID 123695106
3-[2-methyl-4,6,8,10,12,14,16,18,20-nonakis(3-sulfonatopropoxycarbonyl)docosanoyl]oxypropane-1-sulfonate
CID 170528981
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate
CID 118143563
4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 160964800
3-(2,2-dimethylbutanoylamino)propyl-(2-hydroxy-3-sulfopropyl)-dimethylazanium;3-[dimethyl-[2-(2-methylbutanoyloxy)ethyl]azaniumyl]propane-1-sulfonate;methane
CID 158150082
3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
dimethyl-[2-(2-methylbutanoylamino)ethyl]-(4-sulfobutyl)azanium
CID 89398817

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate?
The IUPAC name of 4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate (CID 59471098) is 4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate.
What is the SMILES notation for 4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate?
The canonical SMILES for 4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate is CCC(C)C(=O)OCCC[N+](C)(C)CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate?
The InChIKey is HISDTBJRLRFSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO5S/c1-5-13(2)14(16)20-11-8-10-15(3,4)9-6-7-12-21(17,18)19/h13H,5-12H2,1-4H3.
What are the key properties of 4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate?
4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate has a molecular weight of 323.45 g/mol, XLogP of 1.37, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl-[3-(2-methylbutanoyloxy)propyl]azaniumyl]butane-1-sulfonate is sourced from PubChem (CID 59471098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).