[3-[3-[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]-2-[[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]methyl]-2-methylpropoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium

C74H156N3O6+3 — CID 175684964

IUPAC[3-[3-[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]-2-[[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]methyl]-2-methylpropoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)COCC(C)(COCC(O)C[N+](C)(C)CCCCCCCCCCCCCCCCCC)COCC(O)C[N+](C)(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C74H156N3O6/c1-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-59-75(5,6)62-71(78)65-81-68-74(4,69-82-66-72(79)63-76(7,8)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-2)70-83-67-73(80)64-77(9,10)61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-3/h71-73,78-80H,11-70H2,1-10H3/q+3
InChIKeyDTQQSIGRRBVAMW-UHFFFAOYSA-N
MW1184.08 g/mol
LogP19.14
Rot. Bonds69

About [3-[3-[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]-2-[[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]methyl]-2-methylpropoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium

[3-[3-[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]-2-[[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]methyl]-2-methylpropoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium (PubChem CID 175684964) has the molecular formula C74H156N3O6+3 and a molecular weight of 1184.08 g/mol. Its IUPAC name is [3-[3-[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]-2-[[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]methyl]-2-methylpropoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium.

Molecular Properties

Compound Name[3-[3-[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]-2-[[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]methyl]-2-methylpropoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium
PubChem CID175684964
Molecular FormulaC74H156N3O6+3
Molecular Weight1184.08 g/mol
Exact Mass1183.20
IUPAC Name[3-[3-[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]-2-[[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]methyl]-2-methylpropoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)COCC(C)(COCC(O)C[N+](C)(C)CCCCCCCCCCCCCCCCCC)COCC(O)C[N+](C)(C)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C74H156N3O6/c1-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-59-75(5,6)62-71(78)65-81-68-74(4,69-82-66-72(79)63-76(7,8)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-2)70-83-67-73(80)64-77(9,10)61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-3/h71-73,78-80H,11-70H2,1-10H3/q+3
InChIKeyDTQQSIGRRBVAMW-UHFFFAOYSA-N
XLogP19.14
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds69
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001184.08
LogP ≤ 519.14
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

hexadecyl-[3-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685376
hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685678
dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide
CID 175684984
(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
CID 175686312
[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium
CID 102514579
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
dodecyl-[2-hydroxy-3-(3-hydroxysulfanylpropoxy)propyl]-dimethylazanium
CID 89331810
2-hydroxyhexadecyl-dimethyl-octadecylazanium chloride
CID 175188143
(2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride
CID 88657652
3-[dimethyl(octadecyl)azaniumyl]propyl-(2-hydroxyoctadecyl)-dimethylazanium
CID 21259645
[3-[4-[3-[dimethyl(tetradecyl)azaniumyl]-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]-dimethyl-tetradecylazanium
CID 175684911
(2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate
CID 88503358

Frequently Asked Questions

What is the IUPAC name of [3-[3-[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]-2-[[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]methyl]-2-methylpropoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium?
The IUPAC name of [3-[3-[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]-2-[[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]methyl]-2-methylpropoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium (CID 175684964) is [3-[3-[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]-2-[[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]methyl]-2-methylpropoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium.
What is the SMILES notation for [3-[3-[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]-2-[[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]methyl]-2-methylpropoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium?
The canonical SMILES for [3-[3-[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]-2-[[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]methyl]-2-methylpropoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(O)COCC(C)(COCC(O)C[N+](C)(C)CCCCCCCCCCCCCCCCCC)COCC(O)C[N+](C)(C)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-[3-[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]-2-[[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]methyl]-2-methylpropoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium?
The InChIKey is DTQQSIGRRBVAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H156N3O6/c1-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-59-75(5,6)62-71(78)65-81-68-74(4,69-82-66-72(79)63-76(7,8)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-2)70-83-67-73(80)64-77(9,10)61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-3/h71-73,78-80H,11-70H2,1-10H3/q+3.
What are the key properties of [3-[3-[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]-2-[[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]methyl]-2-methylpropoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium?
[3-[3-[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]-2-[[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]methyl]-2-methylpropoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium has a molecular weight of 1184.08 g/mol, XLogP of 19.14, 69 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]-2-[[3-[dimethyl(octadecyl)azaniumyl]-2-hydroxypropoxy]methyl]-2-methylpropoxy]-2-hydroxypropyl]-dimethyl-octadecylazanium is sourced from PubChem (CID 175684964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).