bis(2-hydroxyethyl)-octyl-(3-sulfopropyl)azanium

C15H34NO5S+ — CID 18689243

IUPACbis(2-hydroxyethyl)-octyl-(3-sulfopropyl)azanium
SMILESCCCCCCCC[N+](CCO)(CCO)CCCS(=O)(=O)O
InChIInChI=1S/C15H33NO5S/c1-2-3-4-5-6-7-9-16(11-13-17,12-14-18)10-8-15-22(19,20)21/h17-18H,2-15H2,1H3/p+1
InChIKeyPIYSOPLAIQVIOJ-UHFFFAOYSA-O
MW340.51 g/mol
LogP1.43
Rot. Bonds15

About bis(2-hydroxyethyl)-octyl-(3-sulfopropyl)azanium

bis(2-hydroxyethyl)-octyl-(3-sulfopropyl)azanium (PubChem CID 18689243) has the molecular formula C15H34NO5S+ and a molecular weight of 340.51 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-octyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-octyl-(3-sulfopropyl)azanium
PubChem CID18689243
Molecular FormulaC15H34NO5S+
Molecular Weight340.51 g/mol
Exact Mass340.22
IUPAC Namebis(2-hydroxyethyl)-octyl-(3-sulfopropyl)azanium
SMILESCCCCCCCC[N+](CCO)(CCO)CCCS(=O)(=O)O
InChIInChI=1S/C15H33NO5S/c1-2-3-4-5-6-7-9-16(11-13-17,12-14-18)10-8-15-22(19,20)21/h17-18H,2-15H2,1H3/p+1
InChIKeyPIYSOPLAIQVIOJ-UHFFFAOYSA-O
XLogP1.43
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 bis(2-hydroxyethyl)-octyl-(3-sulfopropyl)azanium?
The IUPAC name of bis(2-hydroxyethyl)-octyl-(3-sulfopropyl)azanium (CID 18689243) is bis(2-hydroxyethyl)-octyl-(3-sulfopropyl)azanium.
What is the SMILES notation for bis(2-hydroxyethyl)-octyl-(3-sulfopropyl)azanium?
The canonical SMILES for bis(2-hydroxyethyl)-octyl-(3-sulfopropyl)azanium is CCCCCCCC[N+](CCO)(CCO)CCCS(=O)(=O)O.
What is the InChIKey of bis(2-hydroxyethyl)-octyl-(3-sulfopropyl)azanium?
The InChIKey is PIYSOPLAIQVIOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H33NO5S/c1-2-3-4-5-6-7-9-16(11-13-17,12-14-18)10-8-15-22(19,20)21/h17-18H,2-15H2,1H3/p+1.
What are the key properties of bis(2-hydroxyethyl)-octyl-(3-sulfopropyl)azanium?
bis(2-hydroxyethyl)-octyl-(3-sulfopropyl)azanium has a molecular weight of 340.51 g/mol, XLogP of 1.43, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-octyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 18689243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).