carboxymethyl(trimethyl)azanium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate

C11H21NO9 — CID 118856438

IUPACcarboxymethyl(trimethyl)azanium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
SMILESC[N+](C)(C)CC(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]
InChIInChI=1S/C6H10O7.C5H11NO2/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-6(2,3)4-5(7)8/h1-5,8-11H,(H,12,13);4H2,1-3H3/t2-,3+,4-,5-;/m0./s1
InChIKeyNTRGSJJAAMSXHU-JSCKKFHOSA-N
MW311.29 g/mol
LogP-4.84
Rot. Bonds7

About carboxymethyl(trimethyl)azanium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate

carboxymethyl(trimethyl)azanium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate (PubChem CID 118856438) has the molecular formula C11H21NO9 and a molecular weight of 311.29 g/mol. Its IUPAC name is carboxymethyl(trimethyl)azanium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate.

Molecular Properties

Compound Namecarboxymethyl(trimethyl)azanium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
PubChem CID118856438
Molecular FormulaC11H21NO9
Molecular Weight311.29 g/mol
Exact Mass311.12
IUPAC Namecarboxymethyl(trimethyl)azanium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
SMILESC[N+](C)(C)CC(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]
InChIInChI=1S/C6H10O7.C5H11NO2/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-6(2,3)4-5(7)8/h1-5,8-11H,(H,12,13);4H2,1-3H3/t2-,3+,4-,5-;/m0./s1
InChIKeyNTRGSJJAAMSXHU-JSCKKFHOSA-N
XLogP-4.84
TPSA175.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 5-4.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 14123183
iron(3+);tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate)
CID 173117266
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate;triethylazanium
CID 155587187
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate phosphate
CID 21145067
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate sulfate
CID 21145043
potassium;cobalt(2+);tris((2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate);heptakis((2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid)
CID 161254987
bis(2-diphenylphosphanylethyl(diphenyl)phosphane);gold(1+);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 173374442
ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 161182405
(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 11988282
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 5288393
calcium (2S,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanedioate
CID 54675058
bis(iron(3+));tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioate)
CID 11377634

Frequently Asked Questions

What is the IUPAC name of carboxymethyl(trimethyl)azanium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
The IUPAC name of carboxymethyl(trimethyl)azanium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate (CID 118856438) is carboxymethyl(trimethyl)azanium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate.
What is the SMILES notation for carboxymethyl(trimethyl)azanium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
The canonical SMILES for carboxymethyl(trimethyl)azanium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate is C[N+](C)(C)CC(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-].
What is the InChIKey of carboxymethyl(trimethyl)azanium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
The InChIKey is NTRGSJJAAMSXHU-JSCKKFHOSA-N. The full InChI is InChI=1S/C6H10O7.C5H11NO2/c7-1-2(8)3(9)4(10)5(11)6(12)13;1-6(2,3)4-5(7)8/h1-5,8-11H,(H,12,13);4H2,1-3H3/t2-,3+,4-,5-;/m0./s1.
What are the key properties of carboxymethyl(trimethyl)azanium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate?
carboxymethyl(trimethyl)azanium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate has a molecular weight of 311.29 g/mol, XLogP of -4.84, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl(trimethyl)azanium;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate is sourced from PubChem (CID 118856438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).