[(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium;[(2R)-3-carboxy-2-methylpropyl]-trimethylazanium;carboxymethyl(trimethyl)azanium;bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate);ethyl(trimethyl)azanium

C47H84N6O25P2 — CID 159385791

IUPAC[(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium;[(2R)-3-carboxy-2-methylpropyl]-trimethylazanium;carboxymethyl(trimethyl)azanium;bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate);ethyl(trimethyl)azanium
SMILESCC[N+](C)(C)C.C[C@H](CC(=O)O)C[N+](C)(C)C.C[N+](C)(C)CC(=O)O.C[N+](C)(C)C[C@H](O)CC(=O)O.O=C([O-])c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1.O=C([O-])c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1
InChIInChI=1S/2C11H14NO9P.C8H17NO2.C7H15NO3.C5H11NO2.C5H14N/c2*13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16;1-7(5-8(10)11)6-9(2,3)4;1-8(2,3)5-6(9)4-7(10)11;1-6(2,3)4-5(7)8;1-5-6(2,3)4/h2*1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19);7H,5-6H2,1-4H3;6,9H,4-5H2,1-3H3;4H2,1-3H3;5H2,1-4H3/q;;;;;+1/p-1/t2*7-,8-,9-,10-;7-;6-;;/m1111../s1
InChIKeyLLLZKSLXPQWDLY-AVIPQODTSA-M
MW1195.15 g/mol
LogP-7.57
Rot. Bonds21

About [(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium;[(2R)-3-carboxy-2-methylpropyl]-trimethylazanium;carboxymethyl(trimethyl)azanium;bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate);ethyl(trimethyl)azanium

[(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium;[(2R)-3-carboxy-2-methylpropyl]-trimethylazanium;carboxymethyl(trimethyl)azanium;bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate);ethyl(trimethyl)azanium (PubChem CID 159385791) has the molecular formula C47H84N6O25P2 and a molecular weight of 1195.15 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium;[(2R)-3-carboxy-2-methylpropyl]-trimethylazanium;carboxymethyl(trimethyl)azanium;bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate);ethyl(trimethyl)azanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium;[(2R)-3-carboxy-2-methylpropyl]-trimethylazanium;carboxymethyl(trimethyl)azanium;bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate);ethyl(trimethyl)azanium
PubChem CID159385791
Molecular FormulaC47H84N6O25P2
Molecular Weight1195.15 g/mol
Exact Mass1194.50
IUPAC Name[(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium;[(2R)-3-carboxy-2-methylpropyl]-trimethylazanium;carboxymethyl(trimethyl)azanium;bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate);ethyl(trimethyl)azanium
SMILESCC[N+](C)(C)C.C[C@H](CC(=O)O)C[N+](C)(C)C.C[N+](C)(C)CC(=O)O.C[N+](C)(C)C[C@H](O)CC(=O)O.O=C([O-])c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1.O=C([O-])c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1
InChIInChI=1S/2C11H14NO9P.C8H17NO2.C7H15NO3.C5H11NO2.C5H14N/c2*13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16;1-7(5-8(10)11)6-9(2,3)4;1-8(2,3)5-6(9)4-7(10)11;1-6(2,3)4-5(7)8;1-5-6(2,3)4/h2*1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19);7H,5-6H2,1-4H3;6,9H,4-5H2,1-3H3;4H2,1-3H3;5H2,1-4H3/q;;;;;+1/p-1/t2*7-,8-,9-,10-;7-;6-;;/m1111../s1
InChIKeyLLLZKSLXPQWDLY-AVIPQODTSA-M
XLogP-7.57
TPSA464.37 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.15
LogP ≤ 5-7.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium;[(2R)-3-carboxy-2-methylpropyl]-trimethylazanium;carboxymethyl(trimethyl)azanium;bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate);ethyl(trimethyl)azanium?
The IUPAC name of [(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium;[(2R)-3-carboxy-2-methylpropyl]-trimethylazanium;carboxymethyl(trimethyl)azanium;bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate);ethyl(trimethyl)azanium (CID 159385791) is [(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium;[(2R)-3-carboxy-2-methylpropyl]-trimethylazanium;carboxymethyl(trimethyl)azanium;bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate);ethyl(trimethyl)azanium.
What is the SMILES notation for [(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium;[(2R)-3-carboxy-2-methylpropyl]-trimethylazanium;carboxymethyl(trimethyl)azanium;bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate);ethyl(trimethyl)azanium?
The canonical SMILES for [(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium;[(2R)-3-carboxy-2-methylpropyl]-trimethylazanium;carboxymethyl(trimethyl)azanium;bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate);ethyl(trimethyl)azanium is CC[N+](C)(C)C.C[C@H](CC(=O)O)C[N+](C)(C)C.C[N+](C)(C)CC(=O)O.C[N+](C)(C)C[C@H](O)CC(=O)O.O=C([O-])c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1.O=C([O-])c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1.
What is the InChIKey of [(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium;[(2R)-3-carboxy-2-methylpropyl]-trimethylazanium;carboxymethyl(trimethyl)azanium;bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate);ethyl(trimethyl)azanium?
The InChIKey is LLLZKSLXPQWDLY-AVIPQODTSA-M. The full InChI is InChI=1S/2C11H14NO9P.C8H17NO2.C7H15NO3.C5H11NO2.C5H14N/c2*13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16;1-7(5-8(10)11)6-9(2,3)4;1-8(2,3)5-6(9)4-7(10)11;1-6(2,3)4-5(7)8;1-5-6(2,3)4/h2*1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19);7H,5-6H2,1-4H3;6,9H,4-5H2,1-3H3;4H2,1-3H3;5H2,1-4H3/q;;;;;+1/p-1/t2*7-,8-,9-,10-;7-;6-;;/m1111../s1.
What are the key properties of [(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium;[(2R)-3-carboxy-2-methylpropyl]-trimethylazanium;carboxymethyl(trimethyl)azanium;bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate);ethyl(trimethyl)azanium?
[(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium;[(2R)-3-carboxy-2-methylpropyl]-trimethylazanium;carboxymethyl(trimethyl)azanium;bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate);ethyl(trimethyl)azanium has a molecular weight of 1195.15 g/mol, XLogP of -7.57, 21 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-hydroxypropyl]-trimethylazanium;[(2R)-3-carboxy-2-methylpropyl]-trimethylazanium;carboxymethyl(trimethyl)azanium;bis(1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonatooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylate);ethyl(trimethyl)azanium is sourced from PubChem (CID 159385791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).