ethyl-tris[2-(10-hydroxydocosan-9-yloxy)ethyl]azanium chloride

C74H152ClNO6 — CID 159783957

IUPACethyl-tris[2-(10-hydroxydocosan-9-yloxy)ethyl]azanium chloride
SMILESCCCCCCCCCCCCC(O)C(CCCCCCCC)OCC[N+](CC)(CCOC(CCCCCCCC)C(O)CCCCCCCCCCCC)CCOC(CCCCCCCC)C(O)CCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C74H152NO6.ClH/c1-8-15-21-27-33-36-39-42-45-51-57-69(76)72(60-54-48-30-24-18-11-4)79-66-63-75(14-7,64-67-80-73(61-55-49-31-25-19-12-5)70(77)58-52-46-43-40-37-34-28-22-16-9-2)65-68-81-74(62-56-50-32-26-20-13-6)71(78)59-53-47-44-41-38-35-29-23-17-10-3;/h69-74,76-78H,8-68H2,1-7H3;1H/q+1;/p-1
InChIKeyNHSHXYPBPVKZLU-UHFFFAOYSA-M
MW1187.48 g/mol
LogP19.25
Rot. Bonds70

About ethyl-tris[2-(10-hydroxydocosan-9-yloxy)ethyl]azanium chloride

ethyl-tris[2-(10-hydroxydocosan-9-yloxy)ethyl]azanium chloride (PubChem CID 159783957) has the molecular formula C74H152ClNO6 and a molecular weight of 1187.48 g/mol. Its IUPAC name is ethyl-tris[2-(10-hydroxydocosan-9-yloxy)ethyl]azanium chloride.

Molecular Properties

Compound Nameethyl-tris[2-(10-hydroxydocosan-9-yloxy)ethyl]azanium chloride
PubChem CID159783957
Molecular FormulaC74H152ClNO6
Molecular Weight1187.48 g/mol
Exact Mass1186.13
IUPAC Nameethyl-tris[2-(10-hydroxydocosan-9-yloxy)ethyl]azanium chloride
SMILESCCCCCCCCCCCCC(O)C(CCCCCCCC)OCC[N+](CC)(CCOC(CCCCCCCC)C(O)CCCCCCCCCCCC)CCOC(CCCCCCCC)C(O)CCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C74H152NO6.ClH/c1-8-15-21-27-33-36-39-42-45-51-57-69(76)72(60-54-48-30-24-18-11-4)79-66-63-75(14-7,64-67-80-73(61-55-49-31-25-19-12-5)70(77)58-52-46-43-40-37-34-28-22-16-9-2)65-68-81-74(62-56-50-32-26-20-13-6)71(78)59-53-47-44-41-38-35-29-23-17-10-3;/h69-74,76-78H,8-68H2,1-7H3;1H/q+1;/p-1
InChIKeyNHSHXYPBPVKZLU-UHFFFAOYSA-M
XLogP19.25
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds70
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.48
LogP ≤ 519.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis[2-(10-hydroxytetracosan-9-yloxy)ethyl]-dimethylazanium
CID 157460176
3-dodecoxypentadecane-1,2-diol
CID 87070951
10-decoxy-9-hydroxyoctadecanoic acid
CID 150670526
2-dodecoxy-1-sulfanyltridecan-1-ol
CID 21264637
2-hexadecoxy-1-sulfanylnonadecan-1-ol
CID 21264645
4-ethoxydodecan-5-ol
CID 116711346
ethyl-tris[5-hydroxy-4-(2-pentoxyethyl)heptadecyl]azanium chloride
CID 23451669
sodium 9-[2-[carboxylatomethyl(dimethyl)azaniumyl]ethoxy]-10-hydroxyoctadecanoate
CID 176816204
butyl 7-butoxy-8-hydroxyoctadecanoate
CID 18172628
2-(2-methylheptan-3-yloxy)ethyl-tripropylazanium
CID 174884857
nonacosane-14,15-diol
CID 91509633
3-hydroxypropyl 9-hydroxy-10-(3-hydroxypropoxy)octadecanoate
CID 87106037

Frequently Asked Questions

What is the IUPAC name of ethyl-tris[2-(10-hydroxydocosan-9-yloxy)ethyl]azanium chloride?
The IUPAC name of ethyl-tris[2-(10-hydroxydocosan-9-yloxy)ethyl]azanium chloride (CID 159783957) is ethyl-tris[2-(10-hydroxydocosan-9-yloxy)ethyl]azanium chloride.
What is the SMILES notation for ethyl-tris[2-(10-hydroxydocosan-9-yloxy)ethyl]azanium chloride?
The canonical SMILES for ethyl-tris[2-(10-hydroxydocosan-9-yloxy)ethyl]azanium chloride is CCCCCCCCCCCCC(O)C(CCCCCCCC)OCC[N+](CC)(CCOC(CCCCCCCC)C(O)CCCCCCCCCCCC)CCOC(CCCCCCCC)C(O)CCCCCCCCCCCC.[Cl-].
What is the InChIKey of ethyl-tris[2-(10-hydroxydocosan-9-yloxy)ethyl]azanium chloride?
The InChIKey is NHSHXYPBPVKZLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C74H152NO6.ClH/c1-8-15-21-27-33-36-39-42-45-51-57-69(76)72(60-54-48-30-24-18-11-4)79-66-63-75(14-7,64-67-80-73(61-55-49-31-25-19-12-5)70(77)58-52-46-43-40-37-34-28-22-16-9-2)65-68-81-74(62-56-50-32-26-20-13-6)71(78)59-53-47-44-41-38-35-29-23-17-10-3;/h69-74,76-78H,8-68H2,1-7H3;1H/q+1;/p-1.
What are the key properties of ethyl-tris[2-(10-hydroxydocosan-9-yloxy)ethyl]azanium chloride?
ethyl-tris[2-(10-hydroxydocosan-9-yloxy)ethyl]azanium chloride has a molecular weight of 1187.48 g/mol, XLogP of 19.25, 70 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-tris[2-(10-hydroxydocosan-9-yloxy)ethyl]azanium chloride is sourced from PubChem (CID 159783957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).