2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium

C48H96NO7+ — CID 176758861

IUPAC2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium
SMILESCCCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCCC[NH+](CCCCCCCCOC(=O)CCCCCCCC)CCOCCO
InChIInChI=1S/C48H95NO7/c1-4-7-10-13-15-16-17-22-29-36-46(35-28-12-9-6-3)56-48(52)55-43-34-27-21-19-25-32-39-49(40-44-53-45-41-50)38-31-24-18-20-26-33-42-54-47(51)37-30-23-14-11-8-5-2/h46,50H,4-45H2,1-3H3/p+1
InChIKeyPYSGJVBEBFVPOK-UHFFFAOYSA-O
MW799.30 g/mol
LogP12.27
Rot. Bonds46

About 2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium

2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium (PubChem CID 176758861) has the molecular formula C48H96NO7+ and a molecular weight of 799.30 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium
PubChem CID176758861
Molecular FormulaC48H96NO7+
Molecular Weight799.30 g/mol
Exact Mass798.72
IUPAC Name2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium
SMILESCCCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCCC[NH+](CCCCCCCCOC(=O)CCCCCCCC)CCOCCO
InChIInChI=1S/C48H95NO7/c1-4-7-10-13-15-16-17-22-29-36-46(35-28-12-9-6-3)56-48(52)55-43-34-27-21-19-25-32-39-49(40-44-53-45-41-50)38-31-24-18-20-26-33-42-54-47(51)37-30-23-14-11-8-5-2/h46,50H,4-45H2,1-3H3/p+1
InChIKeyPYSGJVBEBFVPOK-UHFFFAOYSA-O
XLogP12.27
TPSA95.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.30
LogP ≤ 512.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium with MolForge

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Related Compounds

hydroxymethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium
CID 176758909
8-heptoxycarbonyloxyoctyl-(2-hydroxyethyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium
CID 176758931
2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctylidene)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium
CID 177029642
nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate
CID 174363755
8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate
CID 176758936
8-[8-docosan-11-yloxycarbonyloxyoctyl(2-hydroxyethyl)amino]octyl nonanoate
CID 176758883
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
butyl octadecanoate;2-(2-hydroxyethoxy)ethanol
CID 23498291
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium (CID 176758861) is 2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium is CCCCCCCCCCCC(CCCCCC)OC(=O)OCCCCCCCC[NH+](CCCCCCCCOC(=O)CCCCCCCC)CCOCCO.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium?
The InChIKey is PYSGJVBEBFVPOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H95NO7/c1-4-7-10-13-15-16-17-22-29-36-46(35-28-12-9-6-3)56-48(52)55-43-34-27-21-19-25-32-39-49(40-44-53-45-41-50)38-31-24-18-20-26-33-42-54-47(51)37-30-23-14-11-8-5-2/h46,50H,4-45H2,1-3H3/p+1.
What are the key properties of 2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium?
2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium has a molecular weight of 799.30 g/mol, XLogP of 12.27, 46 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl-(8-nonanoyloxyoctyl)-(8-octadecan-7-yloxycarbonyloxyoctyl)azanium is sourced from PubChem (CID 176758861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).