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

C13H30NO5S+ — CID 18689241

IUPAChexyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium
SMILESCCCCCC[N+](CCO)(CCO)CCCS(=O)(=O)O
InChIInChI=1S/C13H29NO5S/c1-2-3-4-5-7-14(9-11-15,10-12-16)8-6-13-20(17,18)19/h15-16H,2-13H2,1H3/p+1
InChIKeyOPIDHWBPAIZUPZ-UHFFFAOYSA-O
MW312.45 g/mol
LogP0.65
Rot. Bonds13

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

hexyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium (PubChem CID 18689241) has the molecular formula C13H30NO5S+ and a molecular weight of 312.45 g/mol. Its IUPAC name is hexyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium.

Molecular Properties

Compound Namehexyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium
PubChem CID18689241
Molecular FormulaC13H30NO5S+
Molecular Weight312.45 g/mol
Exact Mass312.18
IUPAC Namehexyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium
SMILESCCCCCC[N+](CCO)(CCO)CCCS(=O)(=O)O
InChIInChI=1S/C13H29NO5S/c1-2-3-4-5-7-14(9-11-15,10-12-16)8-6-13-20(17,18)19/h15-16H,2-13H2,1H3/p+1
InChIKeyOPIDHWBPAIZUPZ-UHFFFAOYSA-O
XLogP0.65
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 50.65
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 hexyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium?
The IUPAC name of hexyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium (CID 18689241) is hexyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium.
What is the SMILES notation for hexyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium?
The canonical SMILES for hexyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium is CCCCCC[N+](CCO)(CCO)CCCS(=O)(=O)O.
What is the InChIKey of hexyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium?
The InChIKey is OPIDHWBPAIZUPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H29NO5S/c1-2-3-4-5-7-14(9-11-15,10-12-16)8-6-13-20(17,18)19/h15-16H,2-13H2,1H3/p+1.
What are the key properties of hexyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium?
hexyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium has a molecular weight of 312.45 g/mol, XLogP of 0.65, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl-bis(2-hydroxyethyl)-(3-sulfopropyl)azanium is sourced from PubChem (CID 18689241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).