[5-dodecanoyloxy-3-(2-dodecanoyloxyethyl)-2-oxopentyl]-(2-hydroxyethyl)-dimethylazanium

C35H68NO6+ — CID 89394385

IUPAC[5-dodecanoyloxy-3-(2-dodecanoyloxyethyl)-2-oxopentyl]-(2-hydroxyethyl)-dimethylazanium
SMILESCCCCCCCCCCCC(=O)OCCC(CCOC(=O)CCCCCCCCCCC)C(=O)C[N+](C)(C)CCO
InChIInChI=1S/C35H68NO6/c1-5-7-9-11-13-15-17-19-21-23-34(39)41-29-25-32(33(38)31-36(3,4)27-28-37)26-30-42-35(40)24-22-20-18-16-14-12-10-8-6-2/h32,37H,5-31H2,1-4H3/q+1
InChIKeyBNMBPRVBVYWZQB-UHFFFAOYSA-N
MW598.93 g/mol
LogP7.95
Rot. Bonds31

About [5-dodecanoyloxy-3-(2-dodecanoyloxyethyl)-2-oxopentyl]-(2-hydroxyethyl)-dimethylazanium

[5-dodecanoyloxy-3-(2-dodecanoyloxyethyl)-2-oxopentyl]-(2-hydroxyethyl)-dimethylazanium (PubChem CID 89394385) has the molecular formula C35H68NO6+ and a molecular weight of 598.93 g/mol. Its IUPAC name is [5-dodecanoyloxy-3-(2-dodecanoyloxyethyl)-2-oxopentyl]-(2-hydroxyethyl)-dimethylazanium.

Molecular Properties

Compound Name[5-dodecanoyloxy-3-(2-dodecanoyloxyethyl)-2-oxopentyl]-(2-hydroxyethyl)-dimethylazanium
PubChem CID89394385
Molecular FormulaC35H68NO6+
Molecular Weight598.93 g/mol
Exact Mass598.50
IUPAC Name[5-dodecanoyloxy-3-(2-dodecanoyloxyethyl)-2-oxopentyl]-(2-hydroxyethyl)-dimethylazanium
SMILESCCCCCCCCCCCC(=O)OCCC(CCOC(=O)CCCCCCCCCCC)C(=O)C[N+](C)(C)CCO
InChIInChI=1S/C35H68NO6/c1-5-7-9-11-13-15-17-19-21-23-34(39)41-29-25-32(33(38)31-36(3,4)27-28-37)26-30-42-35(40)24-22-20-18-16-14-12-10-8-6-2/h32,37H,5-31H2,1-4H3/q+1
InChIKeyBNMBPRVBVYWZQB-UHFFFAOYSA-N
XLogP7.95
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.93
LogP ≤ 57.95
H-Bond Donors ≤ 51
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

2-hydroxyethyl-dimethyl-[6-octadec-9-enoyloxy-4-(2-octadec-9-enoyloxyethyl)-3-oxohexyl]azanium
CID 123838814
hydroxymethyl-methyl-bis(2-octadecanoyloxyethyl)azanium
CID 161361398
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
methyl-tris(2-octanoyloxyethyl)azanium
CID 57212063
3-decanoyloxypropyl-bis(3-hydroxypropyl)-methylazanium
CID 57109642
2-hydroxyethyl-methyl-bis(3-oxo-3-tetradecoxypropyl)azanium
CID 102127020
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
hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632186
3-methylbutyl tetradecanoate;tetradecane
CID 174806569

Frequently Asked Questions

What is the IUPAC name of [5-dodecanoyloxy-3-(2-dodecanoyloxyethyl)-2-oxopentyl]-(2-hydroxyethyl)-dimethylazanium?
The IUPAC name of [5-dodecanoyloxy-3-(2-dodecanoyloxyethyl)-2-oxopentyl]-(2-hydroxyethyl)-dimethylazanium (CID 89394385) is [5-dodecanoyloxy-3-(2-dodecanoyloxyethyl)-2-oxopentyl]-(2-hydroxyethyl)-dimethylazanium.
What is the SMILES notation for [5-dodecanoyloxy-3-(2-dodecanoyloxyethyl)-2-oxopentyl]-(2-hydroxyethyl)-dimethylazanium?
The canonical SMILES for [5-dodecanoyloxy-3-(2-dodecanoyloxyethyl)-2-oxopentyl]-(2-hydroxyethyl)-dimethylazanium is CCCCCCCCCCCC(=O)OCCC(CCOC(=O)CCCCCCCCCCC)C(=O)C[N+](C)(C)CCO.
What is the InChIKey of [5-dodecanoyloxy-3-(2-dodecanoyloxyethyl)-2-oxopentyl]-(2-hydroxyethyl)-dimethylazanium?
The InChIKey is BNMBPRVBVYWZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H68NO6/c1-5-7-9-11-13-15-17-19-21-23-34(39)41-29-25-32(33(38)31-36(3,4)27-28-37)26-30-42-35(40)24-22-20-18-16-14-12-10-8-6-2/h32,37H,5-31H2,1-4H3/q+1.
What are the key properties of [5-dodecanoyloxy-3-(2-dodecanoyloxyethyl)-2-oxopentyl]-(2-hydroxyethyl)-dimethylazanium?
[5-dodecanoyloxy-3-(2-dodecanoyloxyethyl)-2-oxopentyl]-(2-hydroxyethyl)-dimethylazanium has a molecular weight of 598.93 g/mol, XLogP of 7.95, 31 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-dodecanoyloxy-3-(2-dodecanoyloxyethyl)-2-oxopentyl]-(2-hydroxyethyl)-dimethylazanium is sourced from PubChem (CID 89394385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).