3-[ethyl-[2-[ethyl-(2-hydroxy-3-sulfonatopropyl)-octadecylazaniumyl]ethyl]-octadecylazaniumyl]-2-hydroxypropane-1-sulfonate

C48H100N2O8S2 — CID 177498037

IUPAC3-[ethyl-[2-[ethyl-(2-hydroxy-3-sulfonatopropyl)-octadecylazaniumyl]ethyl]-octadecylazaniumyl]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCC[N+](CC)(CC[N+](CC)(CCCCCCCCCCCCCCCCCC)CC(O)CS(=O)(=O)[O-])CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C48H100N2O8S2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-49(7-3,43-47(51)45-59(53,54)55)41-42-50(8-4,44-48(52)46-60(56,57)58)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h47-48,51-52H,5-46H2,1-4H3
InChIKeyJUJHCFRURQKDKM-UHFFFAOYSA-N
MW897.47 g/mol
LogP10.99
Rot. Bonds47

About 3-[ethyl-[2-[ethyl-(2-hydroxy-3-sulfonatopropyl)-octadecylazaniumyl]ethyl]-octadecylazaniumyl]-2-hydroxypropane-1-sulfonate

3-[ethyl-[2-[ethyl-(2-hydroxy-3-sulfonatopropyl)-octadecylazaniumyl]ethyl]-octadecylazaniumyl]-2-hydroxypropane-1-sulfonate (PubChem CID 177498037) has the molecular formula C48H100N2O8S2 and a molecular weight of 897.47 g/mol. Its IUPAC name is 3-[ethyl-[2-[ethyl-(2-hydroxy-3-sulfonatopropyl)-octadecylazaniumyl]ethyl]-octadecylazaniumyl]-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name3-[ethyl-[2-[ethyl-(2-hydroxy-3-sulfonatopropyl)-octadecylazaniumyl]ethyl]-octadecylazaniumyl]-2-hydroxypropane-1-sulfonate
PubChem CID177498037
Molecular FormulaC48H100N2O8S2
Molecular Weight897.47 g/mol
Exact Mass896.69
IUPAC Name3-[ethyl-[2-[ethyl-(2-hydroxy-3-sulfonatopropyl)-octadecylazaniumyl]ethyl]-octadecylazaniumyl]-2-hydroxypropane-1-sulfonate
SMILESCCCCCCCCCCCCCCCCCC[N+](CC)(CC[N+](CC)(CCCCCCCCCCCCCCCCCC)CC(O)CS(=O)(=O)[O-])CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C48H100N2O8S2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-49(7-3,43-47(51)45-59(53,54)55)41-42-50(8-4,44-48(52)46-60(56,57)58)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h47-48,51-52H,5-46H2,1-4H3
InChIKeyJUJHCFRURQKDKM-UHFFFAOYSA-N
XLogP10.99
TPSA154.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds47
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.47
LogP ≤ 510.99
H-Bond Donors ≤ 52
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'}

Analyze 3-[ethyl-[2-[ethyl-(2-hydroxy-3-sulfonatopropyl)-octadecylazaniumyl]ethyl]-octadecylazaniumyl]-2-hydroxypropane-1-sulfonate with MolForge

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Related Compounds

dodecyl-[6-[dodecyl-ethyl-(2-hydroxy-3-sulfopropyl)azaniumyl]hexyl]-ethyl-(2-hydroxy-3-sulfopropyl)azanium
CID 102194152
3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 172838787
3-[bis(2-hydroxyethyl)-icosylazaniumyl]-2-hydroxypropane-1-sulfonate;3-[docosyl(dimethyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 88774237
hydrogen sulfate;tris-decyl(ethyl)azanium
CID 140570184
bis(triethyl(hexadecyl)azanium);sulfate
CID 139922163
(3-chloro-2-hydroxypropyl)-diethyl-octadecylazanium
CID 21189265
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
(3-chloro-2-hydroxypropyl)-diethyl-pentadecylazanium chloride
CID 21189192
magnesium bis(2-hydroxyoctadecane-1-sulfonate)
CID 122611149
2-hydroxy-3-[tris(2-hydroxyethyl)azaniumyl]propane-1-sulfonate
CID 146485169
diethyl-bis(2-hydroxyoctadecyl)azanium
CID 87485122
[tri(henicosyl)azaniumyl]methanesulfonate
CID 177485685

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-[ethyl-(2-hydroxy-3-sulfonatopropyl)-octadecylazaniumyl]ethyl]-octadecylazaniumyl]-2-hydroxypropane-1-sulfonate?
The IUPAC name of 3-[ethyl-[2-[ethyl-(2-hydroxy-3-sulfonatopropyl)-octadecylazaniumyl]ethyl]-octadecylazaniumyl]-2-hydroxypropane-1-sulfonate (CID 177498037) is 3-[ethyl-[2-[ethyl-(2-hydroxy-3-sulfonatopropyl)-octadecylazaniumyl]ethyl]-octadecylazaniumyl]-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 3-[ethyl-[2-[ethyl-(2-hydroxy-3-sulfonatopropyl)-octadecylazaniumyl]ethyl]-octadecylazaniumyl]-2-hydroxypropane-1-sulfonate?
The canonical SMILES for 3-[ethyl-[2-[ethyl-(2-hydroxy-3-sulfonatopropyl)-octadecylazaniumyl]ethyl]-octadecylazaniumyl]-2-hydroxypropane-1-sulfonate is CCCCCCCCCCCCCCCCCC[N+](CC)(CC[N+](CC)(CCCCCCCCCCCCCCCCCC)CC(O)CS(=O)(=O)[O-])CC(O)CS(=O)(=O)[O-].
What is the InChIKey of 3-[ethyl-[2-[ethyl-(2-hydroxy-3-sulfonatopropyl)-octadecylazaniumyl]ethyl]-octadecylazaniumyl]-2-hydroxypropane-1-sulfonate?
The InChIKey is JUJHCFRURQKDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H100N2O8S2/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-49(7-3,43-47(51)45-59(53,54)55)41-42-50(8-4,44-48(52)46-60(56,57)58)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h47-48,51-52H,5-46H2,1-4H3.
What are the key properties of 3-[ethyl-[2-[ethyl-(2-hydroxy-3-sulfonatopropyl)-octadecylazaniumyl]ethyl]-octadecylazaniumyl]-2-hydroxypropane-1-sulfonate?
3-[ethyl-[2-[ethyl-(2-hydroxy-3-sulfonatopropyl)-octadecylazaniumyl]ethyl]-octadecylazaniumyl]-2-hydroxypropane-1-sulfonate has a molecular weight of 897.47 g/mol, XLogP of 10.99, 47 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-[ethyl-(2-hydroxy-3-sulfonatopropyl)-octadecylazaniumyl]ethyl]-octadecylazaniumyl]-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 177498037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).