didodecyl-(2-hydroxyethyl)-(3-sulfopropyl)azanium

C29H62NO4S+ — CID 123690233

IUPACdidodecyl-(2-hydroxyethyl)-(3-sulfopropyl)azanium
SMILESCCCCCCCCCCCC[N+](CCO)(CCCCCCCCCCCC)CCCS(=O)(=O)O
InChIInChI=1S/C29H61NO4S/c1-3-5-7-9-11-13-15-17-19-21-24-30(27-28-31,26-23-29-35(32,33)34)25-22-20-18-16-14-12-10-8-6-4-2/h31H,3-29H2,1-2H3/p+1
InChIKeyBBMVYVZSDVKAEQ-UHFFFAOYSA-O
MW520.89 g/mol
LogP7.92
Rot. Bonds28

About didodecyl-(2-hydroxyethyl)-(3-sulfopropyl)azanium

didodecyl-(2-hydroxyethyl)-(3-sulfopropyl)azanium (PubChem CID 123690233) has the molecular formula C29H62NO4S+ and a molecular weight of 520.89 g/mol. Its IUPAC name is didodecyl-(2-hydroxyethyl)-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namedidodecyl-(2-hydroxyethyl)-(3-sulfopropyl)azanium
PubChem CID123690233
Molecular FormulaC29H62NO4S+
Molecular Weight520.89 g/mol
Exact Mass520.44
IUPAC Namedidodecyl-(2-hydroxyethyl)-(3-sulfopropyl)azanium
SMILESCCCCCCCCCCCC[N+](CCO)(CCCCCCCCCCCC)CCCS(=O)(=O)O
InChIInChI=1S/C29H61NO4S/c1-3-5-7-9-11-13-15-17-19-21-24-30(27-28-31,26-23-29-35(32,33)34)25-22-20-18-16-14-12-10-8-6-4-2/h31H,3-29H2,1-2H3/p+1
InChIKeyBBMVYVZSDVKAEQ-UHFFFAOYSA-O
XLogP7.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.89
LogP ≤ 57.92
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 didodecyl-(2-hydroxyethyl)-(3-sulfopropyl)azanium?
The IUPAC name of didodecyl-(2-hydroxyethyl)-(3-sulfopropyl)azanium (CID 123690233) is didodecyl-(2-hydroxyethyl)-(3-sulfopropyl)azanium.
What is the SMILES notation for didodecyl-(2-hydroxyethyl)-(3-sulfopropyl)azanium?
The canonical SMILES for didodecyl-(2-hydroxyethyl)-(3-sulfopropyl)azanium is CCCCCCCCCCCC[N+](CCO)(CCCCCCCCCCCC)CCCS(=O)(=O)O.
What is the InChIKey of didodecyl-(2-hydroxyethyl)-(3-sulfopropyl)azanium?
The InChIKey is BBMVYVZSDVKAEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H61NO4S/c1-3-5-7-9-11-13-15-17-19-21-24-30(27-28-31,26-23-29-35(32,33)34)25-22-20-18-16-14-12-10-8-6-4-2/h31H,3-29H2,1-2H3/p+1.
What are the key properties of didodecyl-(2-hydroxyethyl)-(3-sulfopropyl)azanium?
didodecyl-(2-hydroxyethyl)-(3-sulfopropyl)azanium has a molecular weight of 520.89 g/mol, XLogP of 7.92, 28 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl-(2-hydroxyethyl)-(3-sulfopropyl)azanium is sourced from PubChem (CID 123690233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).