ethyl-dimethyl-(2-sulfoethyl)azanium

C6H16NO3S+ — CID 13351075

IUPACethyl-dimethyl-(2-sulfoethyl)azanium
SMILESCC[N+](C)(C)CCS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-4-7(2,3)5-6-11(8,9)10/h4-6H2,1-3H3/p+1
InChIKeyKVZJYTYJVTWZTE-UHFFFAOYSA-O
MW182.26 g/mol
LogP-0.03
Rot. Bonds4

About ethyl-dimethyl-(2-sulfoethyl)azanium

ethyl-dimethyl-(2-sulfoethyl)azanium (PubChem CID 13351075) has the molecular formula C6H16NO3S+ and a molecular weight of 182.26 g/mol. Its IUPAC name is ethyl-dimethyl-(2-sulfoethyl)azanium.

Molecular Properties

Compound Nameethyl-dimethyl-(2-sulfoethyl)azanium
PubChem CID13351075
Molecular FormulaC6H16NO3S+
Molecular Weight182.26 g/mol
Exact Mass182.08
IUPAC Nameethyl-dimethyl-(2-sulfoethyl)azanium
SMILESCC[N+](C)(C)CCS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-4-7(2,3)5-6-11(8,9)10/h4-6H2,1-3H3/p+1
InChIKeyKVZJYTYJVTWZTE-UHFFFAOYSA-O
XLogP-0.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 ethyl-dimethyl-(2-sulfoethyl)azanium?
The IUPAC name of ethyl-dimethyl-(2-sulfoethyl)azanium (CID 13351075) is ethyl-dimethyl-(2-sulfoethyl)azanium.
What is the SMILES notation for ethyl-dimethyl-(2-sulfoethyl)azanium?
The canonical SMILES for ethyl-dimethyl-(2-sulfoethyl)azanium is CC[N+](C)(C)CCS(=O)(=O)O.
What is the InChIKey of ethyl-dimethyl-(2-sulfoethyl)azanium?
The InChIKey is KVZJYTYJVTWZTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H15NO3S/c1-4-7(2,3)5-6-11(8,9)10/h4-6H2,1-3H3/p+1.
What are the key properties of ethyl-dimethyl-(2-sulfoethyl)azanium?
ethyl-dimethyl-(2-sulfoethyl)azanium has a molecular weight of 182.26 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-(2-sulfoethyl)azanium is sourced from PubChem (CID 13351075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).