(4-butoxy-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium

C13H28NO5S+ — CID 89434909

IUPAC(4-butoxy-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium
SMILESCCCCOC(=O)CCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C13H27NO5S/c1-4-5-11-19-13(15)8-6-9-14(2,3)10-7-12-20(16,17)18/h4-12H2,1-3H3/p+1
InChIKeyZYAJNUSKLUCSIE-UHFFFAOYSA-O
MW310.44 g/mol
LogP1.46
Rot. Bonds11

About (4-butoxy-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium

(4-butoxy-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium (PubChem CID 89434909) has the molecular formula C13H28NO5S+ and a molecular weight of 310.44 g/mol. Its IUPAC name is (4-butoxy-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name(4-butoxy-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium
PubChem CID89434909
Molecular FormulaC13H28NO5S+
Molecular Weight310.44 g/mol
Exact Mass310.17
IUPAC Name(4-butoxy-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium
SMILESCCCCOC(=O)CCC[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C13H27NO5S/c1-4-5-11-19-13(15)8-6-9-14(2,3)10-7-12-20(16,17)18/h4-12H2,1-3H3/p+1
InChIKeyZYAJNUSKLUCSIE-UHFFFAOYSA-O
XLogP1.46
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4-butoxy-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium?
The IUPAC name of (4-butoxy-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium (CID 89434909) is (4-butoxy-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium.
What is the SMILES notation for (4-butoxy-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium?
The canonical SMILES for (4-butoxy-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium is CCCCOC(=O)CCC[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of (4-butoxy-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium?
The InChIKey is ZYAJNUSKLUCSIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H27NO5S/c1-4-5-11-19-13(15)8-6-9-14(2,3)10-7-12-20(16,17)18/h4-12H2,1-3H3/p+1.
What are the key properties of (4-butoxy-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium?
(4-butoxy-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium has a molecular weight of 310.44 g/mol, XLogP of 1.46, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxy-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 89434909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).