2-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2,3-dihydroxybutanedioic acid

C18H28N3O7S+ — CID 57000720

About 2-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2,3-dihydroxybutanedioic acid

2-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2,3-dihydroxybutanedioic acid (PubChem CID 57000720) has the molecular formula C18H28N3O7S+ and a molecular weight of 430.50 g/mol. Its IUPAC name is 2-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2,3-dihydroxybutanedioic acid
• PubChem CID: 57000720
• Molecular Formula: C18H28N3O7S+
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.16
• IUPAC Name: 2-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2,3-dihydroxybutanedioic acid
• SMILES: CCCCCCOc1nsnc1C1=CCC[N+](C)(C(O)(C(=O)O)C(O)C(=O)O)C1
• InChI: InChI=1S/C18H27N3O7S/c1-3-4-5-6-10-28-15-13(19-29-20-15)12-8-7-9-21(2,11-12)18(27,17(25)26)14(22)16(23)24/h8,14,22,27H,3-7,9-11H2,1-2H3,(H-,23,24,25,26)/p+1
• InChIKey: JAJAXKDFYOUFLI-UHFFFAOYSA-O
• XLogP: 0.95
• TPSA: 150.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.50
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2,3-dihydroxybutanedioic acid?

The IUPAC name of 2-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2,3-dihydroxybutanedioic acid (CID 57000720) is 2-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2,3-dihydroxybutanedioic acid.

What is the SMILES notation for 2-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2,3-dihydroxybutanedioic acid?

The canonical SMILES for 2-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2,3-dihydroxybutanedioic acid is CCCCCCOc1nsnc1C1=CCC[N+](C)(C(O)(C(=O)O)C(O)C(=O)O)C1.

What is the InChIKey of 2-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2,3-dihydroxybutanedioic acid?

The InChIKey is JAJAXKDFYOUFLI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27N3O7S/c1-3-4-5-6-10-28-15-13(19-29-20-15)12-8-7-9-21(2,11-12)18(27,17(25)26)14(22)16(23)24/h8,14,22,27H,3-7,9-11H2,1-2H3,(H-,23,24,25,26)/p+1.

What are the key properties of 2-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2,3-dihydroxybutanedioic acid?

2-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2,3-dihydroxybutanedioic acid has a molecular weight of 430.50 g/mol, XLogP of 0.95, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(4-hexoxy-1,2,5-thiadiazol-3-yl)-1-methyl-3,6-dihydro-2H-pyridin-1-ium-1-yl]-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 57000720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).