2-hydroxyethyl-dimethyl-(4-sulfobutyl)azanium

C8H20NO4S+ — CID 87535863

IUPAC2-hydroxyethyl-dimethyl-(4-sulfobutyl)azanium
SMILESC[N+](C)(CCO)CCCCS(=O)(=O)O
InChIInChI=1S/C8H19NO4S/c1-9(2,6-7-10)5-3-4-8-14(11,12)13/h10H,3-8H2,1-2H3/p+1
InChIKeyVXZWUZYEGCAJGU-UHFFFAOYSA-O
MW226.32 g/mol
LogP-0.28
Rot. Bonds7

About 2-hydroxyethyl-dimethyl-(4-sulfobutyl)azanium

2-hydroxyethyl-dimethyl-(4-sulfobutyl)azanium (PubChem CID 87535863) has the molecular formula C8H20NO4S+ and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-(4-sulfobutyl)azanium.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-(4-sulfobutyl)azanium
PubChem CID87535863
Molecular FormulaC8H20NO4S+
Molecular Weight226.32 g/mol
Exact Mass226.11
IUPAC Name2-hydroxyethyl-dimethyl-(4-sulfobutyl)azanium
SMILESC[N+](C)(CCO)CCCCS(=O)(=O)O
InChIInChI=1S/C8H19NO4S/c1-9(2,6-7-10)5-3-4-8-14(11,12)13/h10H,3-8H2,1-2H3/p+1
InChIKeyVXZWUZYEGCAJGU-UHFFFAOYSA-O
XLogP-0.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-hydroxyethyl-dimethyl-(4-sulfobutyl)azanium?
The IUPAC name of 2-hydroxyethyl-dimethyl-(4-sulfobutyl)azanium (CID 87535863) is 2-hydroxyethyl-dimethyl-(4-sulfobutyl)azanium.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-(4-sulfobutyl)azanium?
The canonical SMILES for 2-hydroxyethyl-dimethyl-(4-sulfobutyl)azanium is C[N+](C)(CCO)CCCCS(=O)(=O)O.
What is the InChIKey of 2-hydroxyethyl-dimethyl-(4-sulfobutyl)azanium?
The InChIKey is VXZWUZYEGCAJGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H19NO4S/c1-9(2,6-7-10)5-3-4-8-14(11,12)13/h10H,3-8H2,1-2H3/p+1.
What are the key properties of 2-hydroxyethyl-dimethyl-(4-sulfobutyl)azanium?
2-hydroxyethyl-dimethyl-(4-sulfobutyl)azanium has a molecular weight of 226.32 g/mol, XLogP of -0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-(4-sulfobutyl)azanium is sourced from PubChem (CID 87535863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).