3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate

C18H35NO7S — CID 123695106

IUPAC3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate
SMILESCCCOC(=O)C(C)CC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C18H35NO7S/c1-7-11-25-16(20)15(2)14-18(3,4)17(21)26-12-10-19(5,6)9-8-13-27(22,23)24/h15H,7-14H2,1-6H3
InChIKeyLOPWTXLHPCLSMF-UHFFFAOYSA-N
MW409.55 g/mol
LogP1.55
Rot. Bonds13

About 3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate

3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate (PubChem CID 123695106) has the molecular formula C18H35NO7S and a molecular weight of 409.55 g/mol. Its IUPAC name is 3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate
PubChem CID123695106
Molecular FormulaC18H35NO7S
Molecular Weight409.55 g/mol
Exact Mass409.21
IUPAC Name3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate
SMILESCCCOC(=O)C(C)CC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C18H35NO7S/c1-7-11-25-16(20)15(2)14-18(3,4)17(21)26-12-10-19(5,6)9-8-13-27(22,23)24/h15H,7-14H2,1-6H3
InChIKeyLOPWTXLHPCLSMF-UHFFFAOYSA-N
XLogP1.55
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate (CID 123695106) is 3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate is CCCOC(=O)C(C)CC(C)(C)C(=O)OCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate?
The InChIKey is LOPWTXLHPCLSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO7S/c1-7-11-25-16(20)15(2)14-18(3,4)17(21)26-12-10-19(5,6)9-8-13-27(22,23)24/h15H,7-14H2,1-6H3.
What are the key properties of 3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate?
3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate has a molecular weight of 409.55 g/mol, XLogP of 1.55, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 123695106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).