tetrakis(carbon dioxide);6-[[16-[2-[2-(2-isothiocyanatoethoxy)ethoxy]-1-pyridin-2-ylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-[(4-methylphenyl)-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(3-propoxy-1-pyridin-2-ylpropyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

C126H177N17O35S — CID 165001701

About tetrakis(carbon dioxide);6-[[16-[2-[2-(2-isothiocyanatoethoxy)ethoxy]-1-pyridin-2-ylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-[(4-methylphenyl)-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(3-propoxy-1-pyridin-2-ylpropyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

tetrakis(carbon dioxide);6-[[16-[2-[2-(2-isothiocyanatoethoxy)ethoxy]-1-pyridin-2-ylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-[(4-methylphenyl)-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(3-propoxy-1-pyridin-2-ylpropyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 165001701) has the molecular formula C126H177N17O35S and a molecular weight of 2521.95 g/mol. Its IUPAC name is tetrakis(carbon dioxide);6-[[16-[2-[2-(2-isothiocyanatoethoxy)ethoxy]-1-pyridin-2-ylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-[(4-methylphenyl)-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(3-propoxy-1-pyridin-2-ylpropyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: tetrakis(carbon dioxide);6-[[16-[2-[2-(2-isothiocyanatoethoxy)ethoxy]-1-pyridin-2-ylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-[(4-methylphenyl)-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(3-propoxy-1-pyridin-2-ylpropyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• PubChem CID: 165001701
• Molecular Formula: C126H177N17O35S
• Molecular Weight: 2521.95 g/mol
• Exact Mass: 2520.23
• IUPAC Name: tetrakis(carbon dioxide);6-[[16-[2-[2-(2-isothiocyanatoethoxy)ethoxy]-1-pyridin-2-ylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-[(4-methylphenyl)-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(3-propoxy-1-pyridin-2-ylpropyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• SMILES: CCCCC(c1ccccn1)N1CCOCCOCCN(Cc2cccc(C(=O)O)n2)CCOCCOCC1.CCCOCCC(c1ccccn1)N1CCOCCOCCN(Cc2cccc(C(=O)O)n2)CCOCCOCC1.Cc1ccc(C(c2ccccn2)N2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)cc1.O=C(O)c1cccc(CN2CCOCCOCCN(C(COCCOCCN=C=S)c3ccccn3)CCOCCOCC2)n1.O=C=O.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C32H42N4O6.C31H45N5O8S.C30H46N4O7.C29H44N4O6.4CO2/c1-26-8-10-27(11-9-26)31(29-6-2-3-12-33-29)36-15-19-41-23-21-39-17-13-35(14-18-40-22-24-42-20-16-36)25-28-5-4-7-30(34-28)32(37)38;37-31(38)29-6-3-4-27(34-29)24-35-9-14-40-18-20-42-16-11-36(12-17-43-21-19-41-15-10-35)30(28-5-1-2-7-33-28)25-44-23-22-39-13-8-32-26-45;1-2-15-37-16-9-29(27-7-3-4-10-31-27)34-13-19-40-23-21-38-17-11-33(12-18-39-22-24-41-20-14-34)25-26-6-5-8-28(32-26)30(35)36;1-2-3-10-28(26-8-4-5-11-30-26)33-14-18-38-22-20-36-16-12-32(13-17-37-21-23-39-19-15-33)24-25-7-6-9-27(31-25)29(34)35;4*2-1-3/h2-12,31H,13-25H2,1H3,(H,37,38);1-7,30H,8-25H2,(H,37,38);3-8,10,29H,2,9,11-25H2,1H3,(H,35,36);4-9,11,28H,2-3,10,12-24H2,1H3,(H,34,35)
• InChIKey: IISUMMLLSQMRJU-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 602.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 49
• Rotatable Bonds: 37
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2521.95
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 tetrakis(carbon dioxide);6-[[16-[2-[2-(2-isothiocyanatoethoxy)ethoxy]-1-pyridin-2-ylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-[(4-methylphenyl)-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(3-propoxy-1-pyridin-2-ylpropyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The IUPAC name of tetrakis(carbon dioxide);6-[[16-[2-[2-(2-isothiocyanatoethoxy)ethoxy]-1-pyridin-2-ylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-[(4-methylphenyl)-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(3-propoxy-1-pyridin-2-ylpropyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (CID 165001701) is tetrakis(carbon dioxide);6-[[16-[2-[2-(2-isothiocyanatoethoxy)ethoxy]-1-pyridin-2-ylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-[(4-methylphenyl)-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(3-propoxy-1-pyridin-2-ylpropyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for tetrakis(carbon dioxide);6-[[16-[2-[2-(2-isothiocyanatoethoxy)ethoxy]-1-pyridin-2-ylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-[(4-methylphenyl)-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(3-propoxy-1-pyridin-2-ylpropyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for tetrakis(carbon dioxide);6-[[16-[2-[2-(2-isothiocyanatoethoxy)ethoxy]-1-pyridin-2-ylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-[(4-methylphenyl)-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(3-propoxy-1-pyridin-2-ylpropyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is CCCCC(c1ccccn1)N1CCOCCOCCN(Cc2cccc(C(=O)O)n2)CCOCCOCC1.CCCOCCC(c1ccccn1)N1CCOCCOCCN(Cc2cccc(C(=O)O)n2)CCOCCOCC1.Cc1ccc(C(c2ccccn2)N2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)cc1.O=C(O)c1cccc(CN2CCOCCOCCN(C(COCCOCCN=C=S)c3ccccn3)CCOCCOCC2)n1.O=C=O.O=C=O.O=C=O.O=C=O.

What is the InChIKey of tetrakis(carbon dioxide);6-[[16-[2-[2-(2-isothiocyanatoethoxy)ethoxy]-1-pyridin-2-ylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-[(4-methylphenyl)-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(3-propoxy-1-pyridin-2-ylpropyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The InChIKey is IISUMMLLSQMRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O6.C31H45N5O8S.C30H46N4O7.C29H44N4O6.4CO2/c1-26-8-10-27(11-9-26)31(29-6-2-3-12-33-29)36-15-19-41-23-21-39-17-13-35(14-18-40-22-24-42-20-16-36)25-28-5-4-7-30(34-28)32(37)38;37-31(38)29-6-3-4-27(34-29)24-35-9-14-40-18-20-42-16-11-36(12-17-43-21-19-41-15-10-35)30(28-5-1-2-7-33-28)25-44-23-22-39-13-8-32-26-45;1-2-15-37-16-9-29(27-7-3-4-10-31-27)34-13-19-40-23-21-38-17-11-33(12-18-39-22-24-41-20-14-34)25-26-6-5-8-28(32-26)30(35)36;1-2-3-10-28(26-8-4-5-11-30-26)33-14-18-38-22-20-36-16-12-32(13-17-37-21-23-39-19-15-33)24-25-7-6-9-27(31-25)29(34)35;4*2-1-3/h2-12,31H,13-25H2,1H3,(H,37,38);1-7,30H,8-25H2,(H,37,38);3-8,10,29H,2,9,11-25H2,1H3,(H,35,36);4-9,11,28H,2-3,10,12-24H2,1H3,(H,34,35);;;;.

What are the key properties of tetrakis(carbon dioxide);6-[[16-[2-[2-(2-isothiocyanatoethoxy)ethoxy]-1-pyridin-2-ylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-[(4-methylphenyl)-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(3-propoxy-1-pyridin-2-ylpropyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

tetrakis(carbon dioxide);6-[[16-[2-[2-(2-isothiocyanatoethoxy)ethoxy]-1-pyridin-2-ylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-[(4-methylphenyl)-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(3-propoxy-1-pyridin-2-ylpropyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 2521.95 g/mol, XLogP of 9.57, 37 rotatable bonds, 4 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(carbon dioxide);6-[[16-[2-[2-(2-isothiocyanatoethoxy)ethoxy]-1-pyridin-2-ylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-[(4-methylphenyl)-pyridin-2-ylmethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(3-propoxy-1-pyridin-2-ylpropyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid;6-[[16-(1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 165001701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).