2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium

C94H190N4O10+4 — CID 167387721

IUPAC2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(CCO)CC[N+](C)(CCOC(=O)CCCCCCCCCCCCCCCCC)CC[N+](C)(CCOC(=O)CCCCCCCCCCCCCCCCC)CC[N+](C)(CCO)CCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C94H190N4O10/c1-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-91(101)105-87-81-95(5,75-77-97(7,79-85-99)83-89-107-93(103)71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-3)73-74-96(6,82-88-106-92(102)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-2)76-78-98(8,80-86-100)84-90-108-94(104)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-4/h99-100H,9-90H2,1-8H3/q+4
InChIKeyCDIPBENYWQUOAX-UHFFFAOYSA-N
MW1536.57 g/mol
LogP23.98
Rot. Bonds89

About 2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium

2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium (PubChem CID 167387721) has the molecular formula C94H190N4O10+4 and a molecular weight of 1536.57 g/mol. Its IUPAC name is 2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium.

Molecular Properties

Compound Name2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium
PubChem CID167387721
Molecular FormulaC94H190N4O10+4
Molecular Weight1536.57 g/mol
Exact Mass1535.45
IUPAC Name2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(CCO)CC[N+](C)(CCOC(=O)CCCCCCCCCCCCCCCCC)CC[N+](C)(CCOC(=O)CCCCCCCCCCCCCCCCC)CC[N+](C)(CCO)CCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C94H190N4O10/c1-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-91(101)105-87-81-95(5,75-77-97(7,79-85-99)83-89-107-93(103)71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-3)73-74-96(6,82-88-106-92(102)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-2)76-78-98(8,80-86-100)84-90-108-94(104)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-4/h99-100H,9-90H2,1-8H3/q+4
InChIKeyCDIPBENYWQUOAX-UHFFFAOYSA-N
XLogP23.98
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds89
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001536.57
LogP ≤ 523.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium with MolForge

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Related Compounds

bis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide
CID 142652689
bis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium
CID 87165402
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium
CID 161361398
3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium
CID 57109642
2-hydroxyethyl-methyl-bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium
CID 175883266
2-hydroxyethyl-methyl-bis(3-oxo-3-tetradecoxypropyl)azanium
CID 102127020
benzyl-(2-decanoyloxyethyl)-(2-hydroxyethyl)-methylazanium
CID 151509953
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
methyl-tris[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium
CID 134226715
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium?
The IUPAC name of 2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium (CID 167387721) is 2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium.
What is the SMILES notation for 2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium?
The canonical SMILES for 2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium is CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(CCO)CC[N+](C)(CCOC(=O)CCCCCCCCCCCCCCCCC)CC[N+](C)(CCOC(=O)CCCCCCCCCCCCCCCCC)CC[N+](C)(CCO)CCOC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium?
The InChIKey is CDIPBENYWQUOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H190N4O10/c1-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-91(101)105-87-81-95(5,75-77-97(7,79-85-99)83-89-107-93(103)71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-3)73-74-96(6,82-88-106-92(102)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-2)76-78-98(8,80-86-100)84-90-108-94(104)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-4/h99-100H,9-90H2,1-8H3/q+4.
What are the key properties of 2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium?
2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium has a molecular weight of 1536.57 g/mol, XLogP of 23.98, 89 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl-methyl-(2-octadecanoyloxyethyl)azaniumyl]ethyl]-methyl-(2-octadecanoyloxyethyl)azanium is sourced from PubChem (CID 167387721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).