bis[2-[2-(2-carboxyoxyethoxycarbonyloxy)ethoxy]ethyl]-dimethylazanium chloride

C18H32ClNO14 — CID 158209152

IUPACbis[2-[2-(2-carboxyoxyethoxycarbonyloxy)ethoxy]ethyl]-dimethylazanium chloride
SMILESC[N+](C)(CCOCCOC(=O)OCCOC(=O)O)CCOCCOC(=O)OCCOC(=O)O.[Cl-]
InChIInChI=1S/C18H31NO14.ClH/c1-19(2,3-5-26-7-9-30-17(24)32-13-11-28-15(20)21)4-6-27-8-10-31-18(25)33-14-12-29-16(22)23;/h3-14H2,1-2H3,(H-,20,21,22,23);1H
InChIKeyGNWSVFGLZIINLQ-UHFFFAOYSA-N
MW521.90 g/mol
LogP-2.20
Rot. Bonds18

About bis[2-[2-(2-carboxyoxyethoxycarbonyloxy)ethoxy]ethyl]-dimethylazanium chloride

bis[2-[2-(2-carboxyoxyethoxycarbonyloxy)ethoxy]ethyl]-dimethylazanium chloride (PubChem CID 158209152) has the molecular formula C18H32ClNO14 and a molecular weight of 521.90 g/mol. Its IUPAC name is bis[2-[2-(2-carboxyoxyethoxycarbonyloxy)ethoxy]ethyl]-dimethylazanium chloride.

Molecular Properties

Compound Namebis[2-[2-(2-carboxyoxyethoxycarbonyloxy)ethoxy]ethyl]-dimethylazanium chloride
PubChem CID158209152
Molecular FormulaC18H32ClNO14
Molecular Weight521.90 g/mol
Exact Mass521.15
IUPAC Namebis[2-[2-(2-carboxyoxyethoxycarbonyloxy)ethoxy]ethyl]-dimethylazanium chloride
SMILESC[N+](C)(CCOCCOC(=O)OCCOC(=O)O)CCOCCOC(=O)OCCOC(=O)O.[Cl-]
InChIInChI=1S/C18H31NO14.ClH/c1-19(2,3-5-26-7-9-30-17(24)32-13-11-28-15(20)21)4-6-27-8-10-31-18(25)33-14-12-29-16(22)23;/h3-14H2,1-2H3,(H-,20,21,22,23);1H
InChIKeyGNWSVFGLZIINLQ-UHFFFAOYSA-N
XLogP-2.20
TPSA182.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.90
LogP ≤ 5-2.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-carboxyoxyethoxy)ethyl prop-2-enyl carbonate
CID 87661731
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate
CID 87539702
bis[2-(2-methoxyethoxy)ethyl]-dimethylazanium chloride
CID 129073269
hydrogen carbonate;2-(2-methoxyethoxy)ethyl-(2-methoxyethyl)-dimethylazanium
CID 171569271
boric acid;2-(2-carboxyoxyethoxy)ethyl hydrogen carbonate
CID 174992121
bis[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl] carbonate
CID 123756469
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl hydrogen carbonate
CID 87841701
bis[2-(2-hydroxypropoxy)ethyl] carbonate
CID 141093104
carboxymethyl-[2-(2-methoxyethoxy)ethyl]-dimethylazanium
CID 146852079
2-(2-methoxyethoxy)ethyl-(2-methoxyethyl)-dimethylazanium iodide
CID 167445578
dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium
CID 102200373
dodecyl-dimethyl-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl]azanium iodide
CID 118037814

Frequently Asked Questions

What is the IUPAC name of bis[2-[2-(2-carboxyoxyethoxycarbonyloxy)ethoxy]ethyl]-dimethylazanium chloride?
The IUPAC name of bis[2-[2-(2-carboxyoxyethoxycarbonyloxy)ethoxy]ethyl]-dimethylazanium chloride (CID 158209152) is bis[2-[2-(2-carboxyoxyethoxycarbonyloxy)ethoxy]ethyl]-dimethylazanium chloride.
What is the SMILES notation for bis[2-[2-(2-carboxyoxyethoxycarbonyloxy)ethoxy]ethyl]-dimethylazanium chloride?
The canonical SMILES for bis[2-[2-(2-carboxyoxyethoxycarbonyloxy)ethoxy]ethyl]-dimethylazanium chloride is C[N+](C)(CCOCCOC(=O)OCCOC(=O)O)CCOCCOC(=O)OCCOC(=O)O.[Cl-].
What is the InChIKey of bis[2-[2-(2-carboxyoxyethoxycarbonyloxy)ethoxy]ethyl]-dimethylazanium chloride?
The InChIKey is GNWSVFGLZIINLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO14.ClH/c1-19(2,3-5-26-7-9-30-17(24)32-13-11-28-15(20)21)4-6-27-8-10-31-18(25)33-14-12-29-16(22)23;/h3-14H2,1-2H3,(H-,20,21,22,23);1H.
What are the key properties of bis[2-[2-(2-carboxyoxyethoxycarbonyloxy)ethoxy]ethyl]-dimethylazanium chloride?
bis[2-[2-(2-carboxyoxyethoxycarbonyloxy)ethoxy]ethyl]-dimethylazanium chloride has a molecular weight of 521.90 g/mol, XLogP of -2.20, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-(2-carboxyoxyethoxycarbonyloxy)ethoxy]ethyl]-dimethylazanium chloride is sourced from PubChem (CID 158209152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).