6-[[16-[1-(2H-pyridin-2-id-6-yl)-2-[2-(2-thiocyanatoethoxy)ethoxy]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;tungsten;hydrate

C31H46N5O9SW- — CID 163299852

About 6-[[16-[1-(2H-pyridin-2-id-6-yl)-2-[2-(2-thiocyanatoethoxy)ethoxy]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;tungsten;hydrate

6-[[16-[1-(2H-pyridin-2-id-6-yl)-2-[2-(2-thiocyanatoethoxy)ethoxy]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;tungsten;hydrate (PubChem CID 163299852) has the molecular formula C31H46N5O9SW- and a molecular weight of 848.64 g/mol. Its IUPAC name is 6-[[16-[1-(2H-pyridin-2-id-6-yl)-2-[2-(2-thiocyanatoethoxy)ethoxy]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;tungsten;hydrate.

Molecular Properties

• Compound Name: 6-[[16-[1-(2H-pyridin-2-id-6-yl)-2-[2-(2-thiocyanatoethoxy)ethoxy]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;tungsten;hydrate
• PubChem CID: 163299852
• Molecular Formula: C31H46N5O9SW-
• Molecular Weight: 848.64 g/mol
• Exact Mass: 848.25
• IUPAC Name: 6-[[16-[1-(2H-pyridin-2-id-6-yl)-2-[2-(2-thiocyanatoethoxy)ethoxy]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;tungsten;hydrate
• SMILES: N#CSCCOCCOCC(c1ccc[c-]n1)N1CCOCCOCCN(Cc2cccc(C(=O)O)n2)CCOCCOCC1.O.[W]
• InChI: InChI=1S/C31H44N5O8S.H2O.W/c32-26-45-23-22-43-20-21-44-25-30(28-5-1-2-7-33-28)36-10-14-41-18-16-39-12-8-35(9-13-40-17-19-42-15-11-36)24-27-4-3-6-29(34-27)31(37)38;;/h1-6,30H,8-25H2,(H,37,38);1H2;/q-1
• InChIKey: KFOQKBLXXGPYHD-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 180.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.64
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[16-[1-(2H-pyridin-2-id-6-yl)-2-[2-(2-thiocyanatoethoxy)ethoxy]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;tungsten;hydrate?

The IUPAC name of 6-[[16-[1-(2H-pyridin-2-id-6-yl)-2-[2-(2-thiocyanatoethoxy)ethoxy]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;tungsten;hydrate (CID 163299852) is 6-[[16-[1-(2H-pyridin-2-id-6-yl)-2-[2-(2-thiocyanatoethoxy)ethoxy]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;tungsten;hydrate.

What is the SMILES notation for 6-[[16-[1-(2H-pyridin-2-id-6-yl)-2-[2-(2-thiocyanatoethoxy)ethoxy]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;tungsten;hydrate?

The canonical SMILES for 6-[[16-[1-(2H-pyridin-2-id-6-yl)-2-[2-(2-thiocyanatoethoxy)ethoxy]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;tungsten;hydrate is N#CSCCOCCOCC(c1ccc[c-]n1)N1CCOCCOCCN(Cc2cccc(C(=O)O)n2)CCOCCOCC1.O.[W].

What is the InChIKey of 6-[[16-[1-(2H-pyridin-2-id-6-yl)-2-[2-(2-thiocyanatoethoxy)ethoxy]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;tungsten;hydrate?

The InChIKey is KFOQKBLXXGPYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N5O8S.H2O.W/c32-26-45-23-22-43-20-21-44-25-30(28-5-1-2-7-33-28)36-10-14-41-18-16-39-12-8-35(9-13-40-17-19-42-15-11-36)24-27-4-3-6-29(34-27)31(37)38;;/h1-6,30H,8-25H2,(H,37,38);1H2;/q-1;;.

What are the key properties of 6-[[16-[1-(2H-pyridin-2-id-6-yl)-2-[2-(2-thiocyanatoethoxy)ethoxy]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;tungsten;hydrate?

6-[[16-[1-(2H-pyridin-2-id-6-yl)-2-[2-(2-thiocyanatoethoxy)ethoxy]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;tungsten;hydrate has a molecular weight of 848.64 g/mol, XLogP of 1.32, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[16-[1-(2H-pyridin-2-id-6-yl)-2-[2-(2-thiocyanatoethoxy)ethoxy]ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;tungsten;hydrate is sourced from PubChem (CID 163299852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).