bis(carbon dioxide);6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-[(4-thiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(8-isothiocyanato-1-pyridin-2-yloctyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid

C103H134N14O26S2 — CID 164961875

About bis(carbon dioxide);6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-[(4-thiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(8-isothiocyanato-1-pyridin-2-yloctyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid

bis(carbon dioxide);6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-[(4-thiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(8-isothiocyanato-1-pyridin-2-yloctyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid (PubChem CID 164961875) has the molecular formula C103H134N14O26S2 and a molecular weight of 2048.41 g/mol. Its IUPAC name is bis(carbon dioxide);6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-[(4-thiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(8-isothiocyanato-1-pyridin-2-yloctyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid.

Molecular Properties

• Compound Name: bis(carbon dioxide);6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-[(4-thiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(8-isothiocyanato-1-pyridin-2-yloctyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid
• PubChem CID: 164961875
• Molecular Formula: C103H134N14O26S2
• Molecular Weight: 2048.41 g/mol
• Exact Mass: 2046.90
• IUPAC Name: bis(carbon dioxide);6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-[(4-thiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(8-isothiocyanato-1-pyridin-2-yloctyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid
• SMILES: COC(=O)c1cccc(CN2CCOCCOCCN(C(c3ccc(C(=O)O)cc3)c3cccc(C)n3)CCOCCOCC2)n1.N#CSc1ccc(CC2COCCN(Cc3cccc(C(=O)O)n3)CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCO2)cc1.O=C(O)c1cccc(CN2CCOCCOCCN(C(CCCCCCCN=C=S)c3ccccn3)CCOCCOCC2)n1.O=C=O.O=C=O
• InChI: InChI=1S/C34H41N5O8S.C34H44N4O8.C33H49N5O6S.2CO2/c35-25-48-30-9-7-26(8-10-30)21-29-24-46-17-13-38(22-27-3-1-5-31(36-27)33(40)41)11-15-44-19-20-45-16-12-39(14-18-47-29)23-28-4-2-6-32(37-28)34(42)43;1-26-5-3-7-30(35-26)32(27-9-11-28(12-10-27)33(39)40)38-15-19-45-23-21-43-17-13-37(14-18-44-22-24-46-20-16-38)25-29-6-4-8-31(36-29)34(41)42-2;39-33(40)31-11-8-9-29(36-31)27-37-15-19-41-23-25-43-21-17-38(18-22-44-26-24-42-20-16-37)32(30-10-5-7-14-35-30)12-4-2-1-3-6-13-34-28-45;2*2-1-3/h1-10,29H,11-24H2,(H,40,41)(H,42,43);3-12,32H,13-25H2,1-2H3,(H,39,40);5,7-11,14,32H,1-4,6,12-13,15-27H2,(H,39,40)
• InChIKey: BYGYNPPKDJUEJW-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 487.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 29
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2048.41
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-[(4-thiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(8-isothiocyanato-1-pyridin-2-yloctyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid?

The IUPAC name of bis(carbon dioxide);6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-[(4-thiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(8-isothiocyanato-1-pyridin-2-yloctyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid (CID 164961875) is bis(carbon dioxide);6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-[(4-thiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(8-isothiocyanato-1-pyridin-2-yloctyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid.

What is the SMILES notation for bis(carbon dioxide);6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-[(4-thiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(8-isothiocyanato-1-pyridin-2-yloctyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid?

The canonical SMILES for bis(carbon dioxide);6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-[(4-thiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(8-isothiocyanato-1-pyridin-2-yloctyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid is COC(=O)c1cccc(CN2CCOCCOCCN(C(c3ccc(C(=O)O)cc3)c3cccc(C)n3)CCOCCOCC2)n1.N#CSc1ccc(CC2COCCN(Cc3cccc(C(=O)O)n3)CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCO2)cc1.O=C(O)c1cccc(CN2CCOCCOCCN(C(CCCCCCCN=C=S)c3ccccn3)CCOCCOCC2)n1.O=C=O.O=C=O.

What is the InChIKey of bis(carbon dioxide);6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-[(4-thiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(8-isothiocyanato-1-pyridin-2-yloctyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid?

The InChIKey is BYGYNPPKDJUEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O8S.C34H44N4O8.C33H49N5O6S.2CO2/c35-25-48-30-9-7-26(8-10-30)21-29-24-46-17-13-38(22-27-3-1-5-31(36-27)33(40)41)11-15-44-19-20-45-16-12-39(14-18-47-29)23-28-4-2-6-32(37-28)34(42)43;1-26-5-3-7-30(35-26)32(27-9-11-28(12-10-27)33(39)40)38-15-19-45-23-21-43-17-13-37(14-18-44-22-24-46-20-16-38)25-29-6-4-8-31(36-29)34(41)42-2;39-33(40)31-11-8-9-29(36-31)27-37-15-19-41-23-25-43-21-17-38(18-22-44-26-24-42-20-16-37)32(30-10-5-7-14-35-30)12-4-2-1-3-6-13-34-28-45;2*2-1-3/h1-10,29H,11-24H2,(H,40,41)(H,42,43);3-12,32H,13-25H2,1-2H3,(H,39,40);5,7-11,14,32H,1-4,6,12-13,15-27H2,(H,39,40);;.

What are the key properties of bis(carbon dioxide);6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-[(4-thiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(8-isothiocyanato-1-pyridin-2-yloctyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid?

bis(carbon dioxide);6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-[(4-thiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(8-isothiocyanato-1-pyridin-2-yloctyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid has a molecular weight of 2048.41 g/mol, XLogP of 10.06, 29 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-[(4-thiocyanatophenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(8-isothiocyanato-1-pyridin-2-yloctyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;4-[[16-[(6-methoxycarbonyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-(6-methyl-2-pyridinyl)methyl]benzoic acid is sourced from PubChem (CID 164961875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).