cesium;carbanide;6-[[2-[2-[2-[(6-formyl-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-[2-[3-(5-thiocyanatopentylsulfanyl)propoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid

C34H52CsN5O7S2 — CID 168879570

About cesium;carbanide;6-[[2-[2-[2-[(6-formyl-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-[2-[3-(5-thiocyanatopentylsulfanyl)propoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid

cesium;carbanide;6-[[2-[2-[2-[(6-formyl-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-[2-[3-(5-thiocyanatopentylsulfanyl)propoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 168879570) has the molecular formula C34H52CsN5O7S2 and a molecular weight of 839.86 g/mol. Its IUPAC name is cesium;carbanide;6-[[2-[2-[2-[(6-formyl-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-[2-[3-(5-thiocyanatopentylsulfanyl)propoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: cesium;carbanide;6-[[2-[2-[2-[(6-formyl-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-[2-[3-(5-thiocyanatopentylsulfanyl)propoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid
• PubChem CID: 168879570
• Molecular Formula: C34H52CsN5O7S2
• Molecular Weight: 839.86 g/mol
• Exact Mass: 839.24
• IUPAC Name: cesium;carbanide;6-[[2-[2-[2-[(6-formyl-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-[2-[3-(5-thiocyanatopentylsulfanyl)propoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid
• SMILES: N#CSCCCCCSCCCOCCN(CCOCCOCCN(CCO)Cc1cccc(C=O)n1)Cc1cccc(C(=O)O)n1.[CH3-].[Cs+]
• InChI: InChI=1S/C33H49N5O7S2.CH3.Cs/c34-28-47-23-3-1-2-22-46-24-6-16-43-17-13-38(26-30-8-5-10-32(36-30)33(41)42)14-19-45-21-20-44-18-12-37(11-15-39)25-29-7-4-9-31(27-40)35-29;;/h4-5,7-10,27,39H,1-3,6,11-26H2,(H,41,42);1H3;/q;-1;+1
• InChIKey: MINZAECFOJHFEC-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 158.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 30
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.86
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 cesium;carbanide;6-[[2-[2-[2-[(6-formyl-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-[2-[3-(5-thiocyanatopentylsulfanyl)propoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid?

The IUPAC name of cesium;carbanide;6-[[2-[2-[2-[(6-formyl-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-[2-[3-(5-thiocyanatopentylsulfanyl)propoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid (CID 168879570) is cesium;carbanide;6-[[2-[2-[2-[(6-formyl-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-[2-[3-(5-thiocyanatopentylsulfanyl)propoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for cesium;carbanide;6-[[2-[2-[2-[(6-formyl-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-[2-[3-(5-thiocyanatopentylsulfanyl)propoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for cesium;carbanide;6-[[2-[2-[2-[(6-formyl-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-[2-[3-(5-thiocyanatopentylsulfanyl)propoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid is N#CSCCCCCSCCCOCCN(CCOCCOCCN(CCO)Cc1cccc(C=O)n1)Cc1cccc(C(=O)O)n1.[CH3-].[Cs+].

What is the InChIKey of cesium;carbanide;6-[[2-[2-[2-[(6-formyl-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-[2-[3-(5-thiocyanatopentylsulfanyl)propoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid?

The InChIKey is MINZAECFOJHFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N5O7S2.CH3.Cs/c34-28-47-23-3-1-2-22-46-24-6-16-43-17-13-38(26-30-8-5-10-32(36-30)33(41)42)14-19-45-21-20-44-18-12-37(11-15-39)25-29-7-4-9-31(27-40)35-29;;/h4-5,7-10,27,39H,1-3,6,11-26H2,(H,41,42);1H3;/q;-1;+1.

What are the key properties of cesium;carbanide;6-[[2-[2-[2-[(6-formyl-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-[2-[3-(5-thiocyanatopentylsulfanyl)propoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid?

cesium;carbanide;6-[[2-[2-[2-[(6-formyl-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-[2-[3-(5-thiocyanatopentylsulfanyl)propoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 839.86 g/mol, XLogP of 1.30, 30 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for cesium;carbanide;6-[[2-[2-[2-[(6-formyl-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]ethoxy]ethyl-[2-[3-(5-thiocyanatopentylsulfanyl)propoxy]ethyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 168879570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).