hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium

C42H84NO5+ — CID 161361398

IUPAChydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(CO)CCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H84NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(45)47-38-36-43(3,40-44)37-39-48-42(46)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h44H,4-40H2,1-3H3/q+1
InChIKeyVPFLBHROWWFUTN-UHFFFAOYSA-N
MW683.14 g/mol
LogP11.99
Rot. Bonds39

About hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium

hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium (PubChem CID 161361398) has the molecular formula C42H84NO5+ and a molecular weight of 683.14 g/mol. Its IUPAC name is hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium.

Molecular Properties

Compound Namehydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium
PubChem CID161361398
Molecular FormulaC42H84NO5+
Molecular Weight683.14 g/mol
Exact Mass682.63
IUPAC Namehydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(CO)CCOC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H84NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(45)47-38-36-43(3,40-44)37-39-48-42(46)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h44H,4-40H2,1-3H3/q+1
InChIKeyVPFLBHROWWFUTN-UHFFFAOYSA-N
XLogP11.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.14
LogP ≤ 511.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
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
bis(2-hexadecanoyloxyethyl)-(2-hydroxyethyl)-methylazanium iodide
CID 142652689
bis(2-hexanoyloxyethyl)-(2-hydroxyethyl)-methylazanium
CID 87165402
trimethyl(2-octadecanoyloxyethyl)azanium;hydroiodide
CID 133108690
3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium
CID 57109642
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
tributyl(2-hexadecanoyloxyethyl)azanium
CID 10951736
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
CID 10008992

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium?
The IUPAC name of hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium (CID 161361398) is hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium.
What is the SMILES notation for hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium?
The canonical SMILES for hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium is CCCCCCCCCCCCCCCCCC(=O)OCC[N+](C)(CO)CCOC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium?
The InChIKey is VPFLBHROWWFUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H84NO5/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(45)47-38-36-43(3,40-44)37-39-48-42(46)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h44H,4-40H2,1-3H3/q+1.
What are the key properties of hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium?
hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium has a molecular weight of 683.14 g/mol, XLogP of 11.99, 39 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium is sourced from PubChem (CID 161361398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).