hexadecyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(2-hydroxyethyl)-(4-sulfobutyl)azanium

C32H68NO9S+ — CID 58250393

IUPAChexadecyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(2-hydroxyethyl)-(4-sulfobutyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](CCO)(CCCCS(=O)(=O)O)CCOCCOCCOCCOCCO
InChIInChI=1S/C32H67NO9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-33(20-22-34,19-16-17-32-43(36,37)38)21-24-39-26-28-41-30-31-42-29-27-40-25-23-35/h34-35H,2-32H2,1H3/p+1
InChIKeyPZTZETSWLCVCJX-UHFFFAOYSA-O
MW642.96 g/mol
LogP5.00
Rot. Bonds36

About hexadecyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(2-hydroxyethyl)-(4-sulfobutyl)azanium

hexadecyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(2-hydroxyethyl)-(4-sulfobutyl)azanium (PubChem CID 58250393) has the molecular formula C32H68NO9S+ and a molecular weight of 642.96 g/mol. Its IUPAC name is hexadecyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(2-hydroxyethyl)-(4-sulfobutyl)azanium.

Molecular Properties

Compound Namehexadecyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(2-hydroxyethyl)-(4-sulfobutyl)azanium
PubChem CID58250393
Molecular FormulaC32H68NO9S+
Molecular Weight642.96 g/mol
Exact Mass642.46
IUPAC Namehexadecyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(2-hydroxyethyl)-(4-sulfobutyl)azanium
SMILESCCCCCCCCCCCCCCCC[N+](CCO)(CCCCS(=O)(=O)O)CCOCCOCCOCCOCCO
InChIInChI=1S/C32H67NO9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-33(20-22-34,19-16-17-32-43(36,37)38)21-24-39-26-28-41-30-31-42-29-27-40-25-23-35/h34-35H,2-32H2,1H3/p+1
InChIKeyPZTZETSWLCVCJX-UHFFFAOYSA-O
XLogP5.00
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.96
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Related Compounds

tri(pentadecyl)-(3-sulfopropyl)azanium
CID 101285425
dimethyl-(2-nonoxyethyl)-(4-sulfobutyl)azanium
CID 134165235
dodecyl-diethyl-(4-sulfobutyl)azanium
CID 57238263
bis(2-dodecoxyethyl)-bis(2-hydroxyethyl)azanium
CID 101163799
bis(2-hydroxyethyl)-bis(2-tetradecoxyethyl)azanium
CID 101163800
hydrogen sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 131886302
3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 59638865
2-sulfoethyl-tri(tetracosyl)azanium
CID 101285404
tri(nonyl)-(2-sulfoethyl)azanium
CID 101285374
bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate
CID 139970602
2-hexoxyethanol;sulfuric acid
CID 87749798
ethanesulfonic acid;tetrahexylazanium
CID 87092635

Frequently Asked Questions

What is the IUPAC name of hexadecyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(2-hydroxyethyl)-(4-sulfobutyl)azanium?
The IUPAC name of hexadecyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(2-hydroxyethyl)-(4-sulfobutyl)azanium (CID 58250393) is hexadecyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(2-hydroxyethyl)-(4-sulfobutyl)azanium.
What is the SMILES notation for hexadecyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(2-hydroxyethyl)-(4-sulfobutyl)azanium?
The canonical SMILES for hexadecyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(2-hydroxyethyl)-(4-sulfobutyl)azanium is CCCCCCCCCCCCCCCC[N+](CCO)(CCCCS(=O)(=O)O)CCOCCOCCOCCOCCO.
What is the InChIKey of hexadecyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(2-hydroxyethyl)-(4-sulfobutyl)azanium?
The InChIKey is PZTZETSWLCVCJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H67NO9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-33(20-22-34,19-16-17-32-43(36,37)38)21-24-39-26-28-41-30-31-42-29-27-40-25-23-35/h34-35H,2-32H2,1H3/p+1.
What are the key properties of hexadecyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(2-hydroxyethyl)-(4-sulfobutyl)azanium?
hexadecyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(2-hydroxyethyl)-(4-sulfobutyl)azanium has a molecular weight of 642.96 g/mol, XLogP of 5.00, 36 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(2-hydroxyethyl)-(4-sulfobutyl)azanium is sourced from PubChem (CID 58250393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).