hexadecyl-bis(2-hydroxyethyl)-(2-hydroxy-3-sulfooxypropyl)azanium

C23H50NO7S+ — CID 19878682

IUPAChexadecyl-bis(2-hydroxyethyl)-(2-hydroxy-3-sulfooxypropyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](CCO)(CCO)CC(O)COS(=O)(=O)O
InChIInChI=1S/C23H49NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(17-19-25,18-20-26)21-23(27)22-31-32(28,29)30/h23,25-27H,2-22H2,1H3/p+1
InChIKeyQUOPYLMWOHLNLL-UHFFFAOYSA-O
MW484.72 g/mol
LogP3.45
Rot. Bonds24

About hexadecyl-bis(2-hydroxyethyl)-(2-hydroxy-3-sulfooxypropyl)azanium

hexadecyl-bis(2-hydroxyethyl)-(2-hydroxy-3-sulfooxypropyl)azanium (PubChem CID 19878682) has the molecular formula C23H50NO7S+ and a molecular weight of 484.72 g/mol. Its IUPAC name is hexadecyl-bis(2-hydroxyethyl)-(2-hydroxy-3-sulfooxypropyl)azanium.

Molecular Properties

Compound Namehexadecyl-bis(2-hydroxyethyl)-(2-hydroxy-3-sulfooxypropyl)azanium
PubChem CID19878682
Molecular FormulaC23H50NO7S+
Molecular Weight484.72 g/mol
Exact Mass484.33
IUPAC Namehexadecyl-bis(2-hydroxyethyl)-(2-hydroxy-3-sulfooxypropyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](CCO)(CCO)CC(O)COS(=O)(=O)O
InChIInChI=1S/C23H49NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(17-19-25,18-20-26)21-23(27)22-31-32(28,29)30/h23,25-27H,2-22H2,1H3/p+1
InChIKeyQUOPYLMWOHLNLL-UHFFFAOYSA-O
XLogP3.45
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.72
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

Analyze hexadecyl-bis(2-hydroxyethyl)-(2-hydroxy-3-sulfooxypropyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexadecyl-bis(2-hydroxyethyl)-(2-hydroxy-3-sulfooxypropyl)azanium?
The IUPAC name of hexadecyl-bis(2-hydroxyethyl)-(2-hydroxy-3-sulfooxypropyl)azanium (CID 19878682) is hexadecyl-bis(2-hydroxyethyl)-(2-hydroxy-3-sulfooxypropyl)azanium.
What is the SMILES notation for hexadecyl-bis(2-hydroxyethyl)-(2-hydroxy-3-sulfooxypropyl)azanium?
The canonical SMILES for hexadecyl-bis(2-hydroxyethyl)-(2-hydroxy-3-sulfooxypropyl)azanium is CCCCCCCCCCCCCCCC[N+](CCO)(CCO)CC(O)COS(=O)(=O)O.
What is the InChIKey of hexadecyl-bis(2-hydroxyethyl)-(2-hydroxy-3-sulfooxypropyl)azanium?
The InChIKey is QUOPYLMWOHLNLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H49NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(17-19-25,18-20-26)21-23(27)22-31-32(28,29)30/h23,25-27H,2-22H2,1H3/p+1.
What are the key properties of hexadecyl-bis(2-hydroxyethyl)-(2-hydroxy-3-sulfooxypropyl)azanium?
hexadecyl-bis(2-hydroxyethyl)-(2-hydroxy-3-sulfooxypropyl)azanium has a molecular weight of 484.72 g/mol, XLogP of 3.45, 24 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-bis(2-hydroxyethyl)-(2-hydroxy-3-sulfooxypropyl)azanium is sourced from PubChem (CID 19878682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).