2-(6-carboxy-4-hydroxy-2,5-dimethoxyoxan-3-yl)oxyethyl-(carboxymethyl)-dimethylazanium

C14H26NO9+ — CID 157175711

IUPAC2-(6-carboxy-4-hydroxy-2,5-dimethoxyoxan-3-yl)oxyethyl-(carboxymethyl)-dimethylazanium
SMILESCOC1OC(C(=O)O)C(OC)C(O)C1OCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C14H25NO9/c1-15(2,7-8(16)17)5-6-23-11-9(18)10(21-3)12(13(19)20)24-14(11)22-4/h9-12,14,18H,5-7H2,1-4H3,(H-,16,17,19,20)/p+1
InChIKeyHCRARJISIDBPMK-UHFFFAOYSA-O
MW352.36 g/mol
LogP-1.64
Rot. Bonds9

About 2-(6-carboxy-4-hydroxy-2,5-dimethoxyoxan-3-yl)oxyethyl-(carboxymethyl)-dimethylazanium

2-(6-carboxy-4-hydroxy-2,5-dimethoxyoxan-3-yl)oxyethyl-(carboxymethyl)-dimethylazanium (PubChem CID 157175711) has the molecular formula C14H26NO9+ and a molecular weight of 352.36 g/mol. Its IUPAC name is 2-(6-carboxy-4-hydroxy-2,5-dimethoxyoxan-3-yl)oxyethyl-(carboxymethyl)-dimethylazanium.

Molecular Properties

Compound Name2-(6-carboxy-4-hydroxy-2,5-dimethoxyoxan-3-yl)oxyethyl-(carboxymethyl)-dimethylazanium
PubChem CID157175711
Molecular FormulaC14H26NO9+
Molecular Weight352.36 g/mol
Exact Mass352.16
IUPAC Name2-(6-carboxy-4-hydroxy-2,5-dimethoxyoxan-3-yl)oxyethyl-(carboxymethyl)-dimethylazanium
SMILESCOC1OC(C(=O)O)C(OC)C(O)C1OCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C14H25NO9/c1-15(2,7-8(16)17)5-6-23-11-9(18)10(21-3)12(13(19)20)24-14(11)22-4/h9-12,14,18H,5-7H2,1-4H3,(H-,16,17,19,20)/p+1
InChIKeyHCRARJISIDBPMK-UHFFFAOYSA-O
XLogP-1.64
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 5-1.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5R)-5-(5-amino-5-carboxypentoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid
CID 153301806
(3S,4S,5R)-5-(2-amino-2-carboxyethoxy)-4-hydroxy-3,6-dimethoxyoxane-2-carboxylic acid
CID 153301820
(3S,4R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfooxyoxane-2-carboxylic acid
CID 88564904
CID 131878561
CID 131878561
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772
carboxymethyl-(2-methoxyethyl)-dimethylazanium
CID 118019684
(2S,3S,4S,5R,6S)-4-hydroxy-3,5,6-trimethoxyoxane-2-carboxamide
CID 22215484
(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 130754854
(3R)-4,5-dihydroxy-3-methoxy-6-methyloxane-2-carboxylic acid
CID 154471183
2-[[(3S,4R,5R)-4,5-dihydroxy-3,6-dimethoxyoxane-2-carbonyl]amino]ethoxy-[2-(trimethylazaniumyl)ethyl]phosphinate
CID 153301811
(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 70678485
6-[2-carboxy-4,5-dihydroxy-6-(methylaminooxy)oxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 123286048

Frequently Asked Questions

What is the IUPAC name of 2-(6-carboxy-4-hydroxy-2,5-dimethoxyoxan-3-yl)oxyethyl-(carboxymethyl)-dimethylazanium?
The IUPAC name of 2-(6-carboxy-4-hydroxy-2,5-dimethoxyoxan-3-yl)oxyethyl-(carboxymethyl)-dimethylazanium (CID 157175711) is 2-(6-carboxy-4-hydroxy-2,5-dimethoxyoxan-3-yl)oxyethyl-(carboxymethyl)-dimethylazanium.
What is the SMILES notation for 2-(6-carboxy-4-hydroxy-2,5-dimethoxyoxan-3-yl)oxyethyl-(carboxymethyl)-dimethylazanium?
The canonical SMILES for 2-(6-carboxy-4-hydroxy-2,5-dimethoxyoxan-3-yl)oxyethyl-(carboxymethyl)-dimethylazanium is COC1OC(C(=O)O)C(OC)C(O)C1OCC[N+](C)(C)CC(=O)O.
What is the InChIKey of 2-(6-carboxy-4-hydroxy-2,5-dimethoxyoxan-3-yl)oxyethyl-(carboxymethyl)-dimethylazanium?
The InChIKey is HCRARJISIDBPMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H25NO9/c1-15(2,7-8(16)17)5-6-23-11-9(18)10(21-3)12(13(19)20)24-14(11)22-4/h9-12,14,18H,5-7H2,1-4H3,(H-,16,17,19,20)/p+1.
What are the key properties of 2-(6-carboxy-4-hydroxy-2,5-dimethoxyoxan-3-yl)oxyethyl-(carboxymethyl)-dimethylazanium?
2-(6-carboxy-4-hydroxy-2,5-dimethoxyoxan-3-yl)oxyethyl-(carboxymethyl)-dimethylazanium has a molecular weight of 352.36 g/mol, XLogP of -1.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-carboxy-4-hydroxy-2,5-dimethoxyoxan-3-yl)oxyethyl-(carboxymethyl)-dimethylazanium is sourced from PubChem (CID 157175711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).