1,1-bis(2-methoxyethyl)-2H-pyridin-1-ium-4,6-dicarboxylic acid

C13H20NO6+ — CID 19888484

IUPAC1,1-bis(2-methoxyethyl)-2H-pyridin-1-ium-4,6-dicarboxylic acid
SMILESCOCC[N+]1(CCOC)CC=C(C(=O)O)C=C1C(=O)O
InChIInChI=1S/C13H19NO6/c1-19-7-5-14(6-8-20-2)4-3-10(12(15)16)9-11(14)13(17)18/h3,9H,4-8H2,1-2H3,(H-,15,16,17,18)/p+1
InChIKeyOCWDPWSJEJHLDP-UHFFFAOYSA-O
MW286.30 g/mol
LogP0.09
Rot. Bonds8

About 1,1-bis(2-methoxyethyl)-2H-pyridin-1-ium-4,6-dicarboxylic acid

1,1-bis(2-methoxyethyl)-2H-pyridin-1-ium-4,6-dicarboxylic acid (PubChem CID 19888484) has the molecular formula C13H20NO6+ and a molecular weight of 286.30 g/mol. Its IUPAC name is 1,1-bis(2-methoxyethyl)-2H-pyridin-1-ium-4,6-dicarboxylic acid.

Molecular Properties

Compound Name1,1-bis(2-methoxyethyl)-2H-pyridin-1-ium-4,6-dicarboxylic acid
PubChem CID19888484
Molecular FormulaC13H20NO6+
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name1,1-bis(2-methoxyethyl)-2H-pyridin-1-ium-4,6-dicarboxylic acid
SMILESCOCC[N+]1(CCOC)CC=C(C(=O)O)C=C1C(=O)O
InChIInChI=1S/C13H19NO6/c1-19-7-5-14(6-8-20-2)4-3-10(12(15)16)9-11(14)13(17)18/h3,9H,4-8H2,1-2H3,(H-,15,16,17,18)/p+1
InChIKeyOCWDPWSJEJHLDP-UHFFFAOYSA-O
XLogP0.09
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(2-methoxyethyl)-2H-pyridin-1-ium-4,6-dicarboxylic acid?
The IUPAC name of 1,1-bis(2-methoxyethyl)-2H-pyridin-1-ium-4,6-dicarboxylic acid (CID 19888484) is 1,1-bis(2-methoxyethyl)-2H-pyridin-1-ium-4,6-dicarboxylic acid.
What is the SMILES notation for 1,1-bis(2-methoxyethyl)-2H-pyridin-1-ium-4,6-dicarboxylic acid?
The canonical SMILES for 1,1-bis(2-methoxyethyl)-2H-pyridin-1-ium-4,6-dicarboxylic acid is COCC[N+]1(CCOC)CC=C(C(=O)O)C=C1C(=O)O.
What is the InChIKey of 1,1-bis(2-methoxyethyl)-2H-pyridin-1-ium-4,6-dicarboxylic acid?
The InChIKey is OCWDPWSJEJHLDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19NO6/c1-19-7-5-14(6-8-20-2)4-3-10(12(15)16)9-11(14)13(17)18/h3,9H,4-8H2,1-2H3,(H-,15,16,17,18)/p+1.
What are the key properties of 1,1-bis(2-methoxyethyl)-2H-pyridin-1-ium-4,6-dicarboxylic acid?
1,1-bis(2-methoxyethyl)-2H-pyridin-1-ium-4,6-dicarboxylic acid has a molecular weight of 286.30 g/mol, XLogP of 0.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(2-methoxyethyl)-2H-pyridin-1-ium-4,6-dicarboxylic acid is sourced from PubChem (CID 19888484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).