6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[3-(4-thiocyanatophenyl)propyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid

C45H40N8O8S — CID 167078964

About 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[3-(4-thiocyanatophenyl)propyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid

6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[3-(4-thiocyanatophenyl)propyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 167078964) has the molecular formula C45H40N8O8S and a molecular weight of 852.93 g/mol. Its IUPAC name is 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[3-(4-thiocyanatophenyl)propyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[3-(4-thiocyanatophenyl)propyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
• PubChem CID: 167078964
• Molecular Formula: C45H40N8O8S
• Molecular Weight: 852.93 g/mol
• Exact Mass: 852.27
• IUPAC Name: 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[3-(4-thiocyanatophenyl)propyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid
• SMILES: N#CSc1ccc(CCCc2cc(CN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)nc(CN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)c2)cc1
• InChI: InChI=1S/C45H40N8O8S/c46-28-62-37-18-16-29(17-19-37)6-1-7-30-20-35(26-52(22-31-8-2-12-38(48-31)42(54)55)23-32-9-3-13-39(49-32)43(56)57)47-36(21-30)27-53(24-33-10-4-14-40(50-33)44(58)59)25-34-11-5-15-41(51-34)45(60)61/h2-5,8-21H,1,6-7,22-27H2,(H,54,55)(H,56,57)(H,58,59)(H,60,61)
• InChIKey: ANQUOMAHQWEJGC-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 243.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.93
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[3-(4-thiocyanatophenyl)propyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[3-(4-thiocyanatophenyl)propyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid (CID 167078964) is 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[3-(4-thiocyanatophenyl)propyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[3-(4-thiocyanatophenyl)propyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[3-(4-thiocyanatophenyl)propyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid is N#CSc1ccc(CCCc2cc(CN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)nc(CN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)c2)cc1.

What is the InChIKey of 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[3-(4-thiocyanatophenyl)propyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?

The InChIKey is ANQUOMAHQWEJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40N8O8S/c46-28-62-37-18-16-29(17-19-37)6-1-7-30-20-35(26-52(22-31-8-2-12-38(48-31)42(54)55)23-32-9-3-13-39(49-32)43(56)57)47-36(21-30)27-53(24-33-10-4-14-40(50-33)44(58)59)25-34-11-5-15-41(51-34)45(60)61/h2-5,8-21H,1,6-7,22-27H2,(H,54,55)(H,56,57)(H,58,59)(H,60,61).

What are the key properties of 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[3-(4-thiocyanatophenyl)propyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid?

6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[3-(4-thiocyanatophenyl)propyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 852.93 g/mol, XLogP of 6.61, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-4-[3-(4-thiocyanatophenyl)propyl]-2-pyridinyl]methyl-[(6-carboxy-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 167078964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).