(1-carboxy-4-sulfobutyl)-trimethylazanium

C8H18NO5S+ — CID 18920623

IUPAC(1-carboxy-4-sulfobutyl)-trimethylazanium
SMILESC[N+](C)(C)C(CCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C8H17NO5S/c1-9(2,3)7(8(10)11)5-4-6-15(12,13)14/h7H,4-6H2,1-3H3,(H-,10,11,12,13,14)/p+1
InChIKeyXTWZXGPOQZBYTB-UHFFFAOYSA-O
MW240.30 g/mol
LogP-0.19
Rot. Bonds6

About (1-carboxy-4-sulfobutyl)-trimethylazanium

(1-carboxy-4-sulfobutyl)-trimethylazanium (PubChem CID 18920623) has the molecular formula C8H18NO5S+ and a molecular weight of 240.30 g/mol. Its IUPAC name is (1-carboxy-4-sulfobutyl)-trimethylazanium.

Molecular Properties

Compound Name(1-carboxy-4-sulfobutyl)-trimethylazanium
PubChem CID18920623
Molecular FormulaC8H18NO5S+
Molecular Weight240.30 g/mol
Exact Mass240.09
IUPAC Name(1-carboxy-4-sulfobutyl)-trimethylazanium
SMILESC[N+](C)(C)C(CCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C8H17NO5S/c1-9(2,3)7(8(10)11)5-4-6-15(12,13)14/h7H,4-6H2,1-3H3,(H-,10,11,12,13,14)/p+1
InChIKeyXTWZXGPOQZBYTB-UHFFFAOYSA-O
XLogP-0.19
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (1-carboxy-4-sulfobutyl)-trimethylazanium?
The IUPAC name of (1-carboxy-4-sulfobutyl)-trimethylazanium (CID 18920623) is (1-carboxy-4-sulfobutyl)-trimethylazanium.
What is the SMILES notation for (1-carboxy-4-sulfobutyl)-trimethylazanium?
The canonical SMILES for (1-carboxy-4-sulfobutyl)-trimethylazanium is C[N+](C)(C)C(CCCS(=O)(=O)O)C(=O)O.
What is the InChIKey of (1-carboxy-4-sulfobutyl)-trimethylazanium?
The InChIKey is XTWZXGPOQZBYTB-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17NO5S/c1-9(2,3)7(8(10)11)5-4-6-15(12,13)14/h7H,4-6H2,1-3H3,(H-,10,11,12,13,14)/p+1.
What are the key properties of (1-carboxy-4-sulfobutyl)-trimethylazanium?
(1-carboxy-4-sulfobutyl)-trimethylazanium has a molecular weight of 240.30 g/mol, XLogP of -0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxy-4-sulfobutyl)-trimethylazanium is sourced from PubChem (CID 18920623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).