carboxymethyl-[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium

C29H60NO7+ — CID 102439976

IUPACcarboxymethyl-[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCCOCCOCCOCCOCC(O)C[N+](C)(C)CC(=O)O
InChIInChI=1S/C29H59NO7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34-19-20-35-21-22-36-23-24-37-27-28(31)25-30(2,3)26-29(32)33/h28,31H,4-27H2,1-3H3/p+1
InChIKeyYAMIAQSUVQRCHZ-UHFFFAOYSA-O
MW534.80 g/mol
LogP5.06
Rot. Bonds30

About carboxymethyl-[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium

carboxymethyl-[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium (PubChem CID 102439976) has the molecular formula C29H60NO7+ and a molecular weight of 534.80 g/mol. Its IUPAC name is carboxymethyl-[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium.

Molecular Properties

Compound Namecarboxymethyl-[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
PubChem CID102439976
Molecular FormulaC29H60NO7+
Molecular Weight534.80 g/mol
Exact Mass534.44
IUPAC Namecarboxymethyl-[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
SMILESCCCCCCCCCCCCCCCCOCCOCCOCCOCC(O)C[N+](C)(C)CC(=O)O
InChIInChI=1S/C29H59NO7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34-19-20-35-21-22-36-23-24-37-27-28(31)25-30(2,3)26-29(32)33/h28,31H,4-27H2,1-3H3/p+1
InChIKeyYAMIAQSUVQRCHZ-UHFFFAOYSA-O
XLogP5.06
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.80
LogP ≤ 55.06
H-Bond Donors ≤ 52
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-[[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazaniumyl]acetate
CID 177444176
carboxymethyl-(2-hydroxy-3-propoxypropyl)-dimethylazanium
CID 21014970
[3-(2-hexadecoxyethoxy)-2-hydroxypropyl]-trimethylazanium
CID 100925499
[2-hydroxy-3-(2-tetradecoxyethoxy)propyl]-trimethylazanium
CID 15825767
hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685678
(2R)-1-hexoxy-3-[2-(2-hexoxyethoxy)ethoxy]propan-2-ol
CID 40535127
(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
CID 175686312
hexadecyl-[3-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685376
(3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride
CID 86243846
(2-hydroxy-3-tetradecoxypropyl)-trimethylazanium chloride
CID 88503365
dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide
CID 175684984
5-(2-hydroxyheptadecoxy)pentanoic acid
CID 139709374

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium?
The IUPAC name of carboxymethyl-[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium (CID 102439976) is carboxymethyl-[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium.
What is the SMILES notation for carboxymethyl-[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium?
The canonical SMILES for carboxymethyl-[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium is CCCCCCCCCCCCCCCCOCCOCCOCCOCC(O)C[N+](C)(C)CC(=O)O.
What is the InChIKey of carboxymethyl-[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium?
The InChIKey is YAMIAQSUVQRCHZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H59NO7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34-19-20-35-21-22-36-23-24-37-27-28(31)25-30(2,3)26-29(32)33/h28,31H,4-27H2,1-3H3/p+1.
What are the key properties of carboxymethyl-[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium?
carboxymethyl-[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium has a molecular weight of 534.80 g/mol, XLogP of 5.06, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-[3-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium is sourced from PubChem (CID 102439976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).