(1-carboxy-2-sulfoethyl)-trimethylazanium

C6H14NO5S+ — CID 19594107

IUPAC(1-carboxy-2-sulfoethyl)-trimethylazanium
SMILESC[N+](C)(C)C(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C6H13NO5S/c1-7(2,3)5(6(8)9)4-13(10,11)12/h5H,4H2,1-3H3,(H-,8,9,10,11,12)/p+1
InChIKeyLVLFAQXQKKUXBM-UHFFFAOYSA-O
MW212.25 g/mol
LogP-0.97
Rot. Bonds4

About (1-carboxy-2-sulfoethyl)-trimethylazanium

(1-carboxy-2-sulfoethyl)-trimethylazanium (PubChem CID 19594107) has the molecular formula C6H14NO5S+ and a molecular weight of 212.25 g/mol. Its IUPAC name is (1-carboxy-2-sulfoethyl)-trimethylazanium.

Molecular Properties

Compound Name(1-carboxy-2-sulfoethyl)-trimethylazanium
PubChem CID19594107
Molecular FormulaC6H14NO5S+
Molecular Weight212.25 g/mol
Exact Mass212.06
IUPAC Name(1-carboxy-2-sulfoethyl)-trimethylazanium
SMILESC[N+](C)(C)C(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C6H13NO5S/c1-7(2,3)5(6(8)9)4-13(10,11)12/h5H,4H2,1-3H3,(H-,8,9,10,11,12)/p+1
InChIKeyLVLFAQXQKKUXBM-UHFFFAOYSA-O
XLogP-0.97
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.97
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-2-sulfoethyl)-trimethylazanium?
The IUPAC name of (1-carboxy-2-sulfoethyl)-trimethylazanium (CID 19594107) is (1-carboxy-2-sulfoethyl)-trimethylazanium.
What is the SMILES notation for (1-carboxy-2-sulfoethyl)-trimethylazanium?
The canonical SMILES for (1-carboxy-2-sulfoethyl)-trimethylazanium is C[N+](C)(C)C(CS(=O)(=O)O)C(=O)O.
What is the InChIKey of (1-carboxy-2-sulfoethyl)-trimethylazanium?
The InChIKey is LVLFAQXQKKUXBM-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H13NO5S/c1-7(2,3)5(6(8)9)4-13(10,11)12/h5H,4H2,1-3H3,(H-,8,9,10,11,12)/p+1.
What are the key properties of (1-carboxy-2-sulfoethyl)-trimethylazanium?
(1-carboxy-2-sulfoethyl)-trimethylazanium has a molecular weight of 212.25 g/mol, XLogP of -0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxy-2-sulfoethyl)-trimethylazanium is sourced from PubChem (CID 19594107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).