2-oxoethyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium

C11H20NO4S+ — CID 118099895

IUPAC2-oxoethyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium
SMILESC=CC[N+](CC=C)(CC=O)CCCS(=O)(=O)O
InChIInChI=1S/C11H19NO4S/c1-3-6-12(7-4-2,9-10-13)8-5-11-17(14,15)16/h3-4,10H,1-2,5-9,11H2/p+1
InChIKeyRDFMCZNQPFPVOJ-UHFFFAOYSA-O
MW262.35 g/mol
LogP0.65
Rot. Bonds10

About 2-oxoethyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium

2-oxoethyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium (PubChem CID 118099895) has the molecular formula C11H20NO4S+ and a molecular weight of 262.35 g/mol. Its IUPAC name is 2-oxoethyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name2-oxoethyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium
PubChem CID118099895
Molecular FormulaC11H20NO4S+
Molecular Weight262.35 g/mol
Exact Mass262.11
IUPAC Name2-oxoethyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium
SMILESC=CC[N+](CC=C)(CC=O)CCCS(=O)(=O)O
InChIInChI=1S/C11H19NO4S/c1-3-6-12(7-4-2,9-10-13)8-5-11-17(14,15)16/h3-4,10H,1-2,5-9,11H2/p+1
InChIKeyRDFMCZNQPFPVOJ-UHFFFAOYSA-O
XLogP0.65
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 2-oxoethyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium?
The IUPAC name of 2-oxoethyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium (CID 118099895) is 2-oxoethyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium.
What is the SMILES notation for 2-oxoethyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium?
The canonical SMILES for 2-oxoethyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium is C=CC[N+](CC=C)(CC=O)CCCS(=O)(=O)O.
What is the InChIKey of 2-oxoethyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium?
The InChIKey is RDFMCZNQPFPVOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H19NO4S/c1-3-6-12(7-4-2,9-10-13)8-5-11-17(14,15)16/h3-4,10H,1-2,5-9,11H2/p+1.
What are the key properties of 2-oxoethyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium?
2-oxoethyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium has a molecular weight of 262.35 g/mol, XLogP of 0.65, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium is sourced from PubChem (CID 118099895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).