4-oxobutyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium

C13H24NO4S+ — CID 118204637

IUPAC4-oxobutyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium
SMILESC=CC[N+](CC=C)(CCCC=O)CCCS(=O)(=O)O
InChIInChI=1S/C13H23NO4S/c1-3-8-14(9-4-2,10-5-6-12-15)11-7-13-19(16,17)18/h3-4,12H,1-2,5-11,13H2/p+1
InChIKeyQFSPFCZUQZSHAL-UHFFFAOYSA-O
MW290.41 g/mol
LogP1.43
Rot. Bonds12

About 4-oxobutyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium

4-oxobutyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium (PubChem CID 118204637) has the molecular formula C13H24NO4S+ and a molecular weight of 290.41 g/mol. Its IUPAC name is 4-oxobutyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name4-oxobutyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium
PubChem CID118204637
Molecular FormulaC13H24NO4S+
Molecular Weight290.41 g/mol
Exact Mass290.14
IUPAC Name4-oxobutyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium
SMILESC=CC[N+](CC=C)(CCCC=O)CCCS(=O)(=O)O
InChIInChI=1S/C13H23NO4S/c1-3-8-14(9-4-2,10-5-6-12-15)11-7-13-19(16,17)18/h3-4,12H,1-2,5-11,13H2/p+1
InChIKeyQFSPFCZUQZSHAL-UHFFFAOYSA-O
XLogP1.43
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

2-Oxoethyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium
CID 118099895

Frequently Asked Questions

What is the IUPAC name of 4-oxobutyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium?
The IUPAC name of 4-oxobutyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium (CID 118204637) is 4-oxobutyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium.
What is the SMILES notation for 4-oxobutyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium?
The canonical SMILES for 4-oxobutyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium is C=CC[N+](CC=C)(CCCC=O)CCCS(=O)(=O)O.
What is the InChIKey of 4-oxobutyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium?
The InChIKey is QFSPFCZUQZSHAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23NO4S/c1-3-8-14(9-4-2,10-5-6-12-15)11-7-13-19(16,17)18/h3-4,12H,1-2,5-11,13H2/p+1.
What are the key properties of 4-oxobutyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium?
4-oxobutyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium has a molecular weight of 290.41 g/mol, XLogP of 1.43, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxobutyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium is sourced from PubChem (CID 118204637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).