2-aminoethanol;dodecyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride

C23H49ClN2O8 — CID 173362229

IUPAC2-aminoethanol;dodecyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride
SMILESCCCCCCCCCCCC[N+](C)(C)C.NCCO.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Cl-]
InChIInChI=1S/C15H34N.C6H8O7.C2H7NO.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;7-3(8)1-6(13,5(11)12)2-4(9)10;3-1-2-4;/h5-15H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);4H,1-3H2;1H/q+1;;;/p-1
InChIKeyNDAQJCICYDBKGI-UHFFFAOYSA-M
MW517.10 g/mol
LogP-0.69
Rot. Bonds17

About 2-aminoethanol;dodecyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride

2-aminoethanol;dodecyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride (PubChem CID 173362229) has the molecular formula C23H49ClN2O8 and a molecular weight of 517.10 g/mol. Its IUPAC name is 2-aminoethanol;dodecyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride.

Molecular Properties

Compound Name2-aminoethanol;dodecyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride
PubChem CID173362229
Molecular FormulaC23H49ClN2O8
Molecular Weight517.10 g/mol
Exact Mass516.32
IUPAC Name2-aminoethanol;dodecyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride
SMILESCCCCCCCCCCCC[N+](C)(C)C.NCCO.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Cl-]
InChIInChI=1S/C15H34N.C6H8O7.C2H7NO.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;7-3(8)1-6(13,5(11)12)2-4(9)10;3-1-2-4;/h5-15H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);4H,1-3H2;1H/q+1;;;/p-1
InChIKeyNDAQJCICYDBKGI-UHFFFAOYSA-M
XLogP-0.69
TPSA178.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.10
LogP ≤ 5-0.69
H-Bond Donors ≤ 56
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

dipotassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;tetracosan-1-ol
CID 175149291
dodecan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;trioctylphosphane
CID 174629799
hexadecanoic acid;hexadecyl(trimethyl)azanium;chloride
CID 87402341
2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
CID 161458349
[2-(carboxymethyl)-2-hydroxy-3-oxoheptadecyl]-trimethylazanium
CID 153367392
[2-(carboxymethyl)-2-hydroxy-3-oxohenicosyl]-trimethylazanium
CID 155797564
hexyl(trimethyl)azanium;pentanoic acid
CID 87857161
2-hydroxyethyl(trimethyl)azanium;octanoic acid;chloride
CID 175564628
2-hydroxypropane-1,2,3-tricarboxylic acid;octane;zinc
CID 175369436
2-hydroxy-2-icosylbutanedioic acid
CID 18762279
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;dodecyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride?
The IUPAC name of 2-aminoethanol;dodecyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride (CID 173362229) is 2-aminoethanol;dodecyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride.
What is the SMILES notation for 2-aminoethanol;dodecyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride?
The canonical SMILES for 2-aminoethanol;dodecyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride is CCCCCCCCCCCC[N+](C)(C)C.NCCO.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Cl-].
What is the InChIKey of 2-aminoethanol;dodecyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride?
The InChIKey is NDAQJCICYDBKGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H34N.C6H8O7.C2H7NO.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;7-3(8)1-6(13,5(11)12)2-4(9)10;3-1-2-4;/h5-15H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);4H,1-3H2;1H/q+1;;;/p-1.
What are the key properties of 2-aminoethanol;dodecyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride?
2-aminoethanol;dodecyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride has a molecular weight of 517.10 g/mol, XLogP of -0.69, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;dodecyl(trimethyl)azanium;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride is sourced from PubChem (CID 173362229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).