3-(2-methylpropanoyloxy)propane-1-sulfonate;trimethyl-[3-(2-methylpropanoyloxy)propyl]azanium

C17H35NO7S — CID 139213502

IUPAC3-(2-methylpropanoyloxy)propane-1-sulfonate;trimethyl-[3-(2-methylpropanoyloxy)propyl]azanium
SMILESCC(C)C(=O)OCCCS(=O)(=O)[O-].CC(C)C(=O)OCCC[N+](C)(C)C
InChIInChI=1S/C10H22NO2.C7H14O5S/c1-9(2)10(12)13-8-6-7-11(3,4)5;1-6(2)7(8)12-4-3-5-13(9,10)11/h9H,6-8H2,1-5H3;6H,3-5H2,1-2H3,(H,9,10,11)/q+1;/p-1
InChIKeyQVLPNOYKJYCWAN-UHFFFAOYSA-M
MW397.53 g/mol
LogP1.40
Rot. Bonds10

About 3-(2-methylpropanoyloxy)propane-1-sulfonate;trimethyl-[3-(2-methylpropanoyloxy)propyl]azanium

3-(2-methylpropanoyloxy)propane-1-sulfonate;trimethyl-[3-(2-methylpropanoyloxy)propyl]azanium (PubChem CID 139213502) has the molecular formula C17H35NO7S and a molecular weight of 397.53 g/mol. Its IUPAC name is 3-(2-methylpropanoyloxy)propane-1-sulfonate;trimethyl-[3-(2-methylpropanoyloxy)propyl]azanium.

Molecular Properties

Compound Name3-(2-methylpropanoyloxy)propane-1-sulfonate;trimethyl-[3-(2-methylpropanoyloxy)propyl]azanium
PubChem CID139213502
Molecular FormulaC17H35NO7S
Molecular Weight397.53 g/mol
Exact Mass397.21
IUPAC Name3-(2-methylpropanoyloxy)propane-1-sulfonate;trimethyl-[3-(2-methylpropanoyloxy)propyl]azanium
SMILESCC(C)C(=O)OCCCS(=O)(=O)[O-].CC(C)C(=O)OCCC[N+](C)(C)C
InChIInChI=1S/C10H22NO2.C7H14O5S/c1-9(2)10(12)13-8-6-7-11(3,4)5;1-6(2)7(8)12-4-3-5-13(9,10)11/h9H,6-8H2,1-5H3;6H,3-5H2,1-2H3,(H,9,10,11)/q+1;/p-1
InChIKeyQVLPNOYKJYCWAN-UHFFFAOYSA-M
XLogP1.40
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropanoyloxy)propane-1-sulfonate;trimethyl-[3-(2-methylpropanoyloxy)propyl]azanium?
The IUPAC name of 3-(2-methylpropanoyloxy)propane-1-sulfonate;trimethyl-[3-(2-methylpropanoyloxy)propyl]azanium (CID 139213502) is 3-(2-methylpropanoyloxy)propane-1-sulfonate;trimethyl-[3-(2-methylpropanoyloxy)propyl]azanium.
What is the SMILES notation for 3-(2-methylpropanoyloxy)propane-1-sulfonate;trimethyl-[3-(2-methylpropanoyloxy)propyl]azanium?
The canonical SMILES for 3-(2-methylpropanoyloxy)propane-1-sulfonate;trimethyl-[3-(2-methylpropanoyloxy)propyl]azanium is CC(C)C(=O)OCCCS(=O)(=O)[O-].CC(C)C(=O)OCCC[N+](C)(C)C.
What is the InChIKey of 3-(2-methylpropanoyloxy)propane-1-sulfonate;trimethyl-[3-(2-methylpropanoyloxy)propyl]azanium?
The InChIKey is QVLPNOYKJYCWAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22NO2.C7H14O5S/c1-9(2)10(12)13-8-6-7-11(3,4)5;1-6(2)7(8)12-4-3-5-13(9,10)11/h9H,6-8H2,1-5H3;6H,3-5H2,1-2H3,(H,9,10,11)/q+1;/p-1.
What are the key properties of 3-(2-methylpropanoyloxy)propane-1-sulfonate;trimethyl-[3-(2-methylpropanoyloxy)propyl]azanium?
3-(2-methylpropanoyloxy)propane-1-sulfonate;trimethyl-[3-(2-methylpropanoyloxy)propyl]azanium has a molecular weight of 397.53 g/mol, XLogP of 1.40, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropanoyloxy)propane-1-sulfonate;trimethyl-[3-(2-methylpropanoyloxy)propyl]azanium is sourced from PubChem (CID 139213502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).