(4-butoxy-4-oxobutyl)-dimethyl-(2-sulfoethyl)azanium

C12H26NO5S+ — CID 89434828

IUPAC(4-butoxy-4-oxobutyl)-dimethyl-(2-sulfoethyl)azanium
SMILESCCCCOC(=O)CCC[N+](C)(C)CCS(=O)(=O)O
InChIInChI=1S/C12H25NO5S/c1-4-5-10-18-12(14)7-6-8-13(2,3)9-11-19(15,16)17/h4-11H2,1-3H3/p+1
InChIKeyVLVRFHWTLOZSDE-UHFFFAOYSA-O
MW296.41 g/mol
LogP1.07
Rot. Bonds10

About (4-butoxy-4-oxobutyl)-dimethyl-(2-sulfoethyl)azanium

(4-butoxy-4-oxobutyl)-dimethyl-(2-sulfoethyl)azanium (PubChem CID 89434828) has the molecular formula C12H26NO5S+ and a molecular weight of 296.41 g/mol. Its IUPAC name is (4-butoxy-4-oxobutyl)-dimethyl-(2-sulfoethyl)azanium.

Molecular Properties

Compound Name(4-butoxy-4-oxobutyl)-dimethyl-(2-sulfoethyl)azanium
PubChem CID89434828
Molecular FormulaC12H26NO5S+
Molecular Weight296.41 g/mol
Exact Mass296.15
IUPAC Name(4-butoxy-4-oxobutyl)-dimethyl-(2-sulfoethyl)azanium
SMILESCCCCOC(=O)CCC[N+](C)(C)CCS(=O)(=O)O
InChIInChI=1S/C12H25NO5S/c1-4-5-10-18-12(14)7-6-8-13(2,3)9-11-19(15,16)17/h4-11H2,1-3H3/p+1
InChIKeyVLVRFHWTLOZSDE-UHFFFAOYSA-O
XLogP1.07
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.07
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-(2-sulfoethyl)azanium?
The IUPAC name of (4-butoxy-4-oxobutyl)-dimethyl-(2-sulfoethyl)azanium (CID 89434828) is (4-butoxy-4-oxobutyl)-dimethyl-(2-sulfoethyl)azanium.
What is the SMILES notation for (4-butoxy-4-oxobutyl)-dimethyl-(2-sulfoethyl)azanium?
The canonical SMILES for (4-butoxy-4-oxobutyl)-dimethyl-(2-sulfoethyl)azanium is CCCCOC(=O)CCC[N+](C)(C)CCS(=O)(=O)O.
What is the InChIKey of (4-butoxy-4-oxobutyl)-dimethyl-(2-sulfoethyl)azanium?
The InChIKey is VLVRFHWTLOZSDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H25NO5S/c1-4-5-10-18-12(14)7-6-8-13(2,3)9-11-19(15,16)17/h4-11H2,1-3H3/p+1.
What are the key properties of (4-butoxy-4-oxobutyl)-dimethyl-(2-sulfoethyl)azanium?
(4-butoxy-4-oxobutyl)-dimethyl-(2-sulfoethyl)azanium has a molecular weight of 296.41 g/mol, XLogP of 1.07, 10 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-(2-sulfoethyl)azanium is sourced from PubChem (CID 89434828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).