6-[[4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-hydrazinylidenepyridine-2-carboximidamide

C27H32N18 — CID 130350271

About 6-[[4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-hydrazinylidenepyridine-2-carboximidamide

6-[[4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-hydrazinylidenepyridine-2-carboximidamide (PubChem CID 130350271) has the molecular formula C27H32N18 and a molecular weight of 608.68 g/mol. Its IUPAC name is 6-[[4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-hydrazinylidenepyridine-2-carboximidamide.

Molecular Properties

• Compound Name: 6-[[4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-hydrazinylidenepyridine-2-carboximidamide
• PubChem CID: 130350271
• Molecular Formula: C27H32N18
• Molecular Weight: 608.68 g/mol
• Exact Mass: 608.31
• IUPAC Name: 6-[[4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-hydrazinylidenepyridine-2-carboximidamide
• SMILES: [H]/N=C(\N=N\N)c1cccc(CN2CCN(Cc3cccc(-c4nn[nH]n4)n3)CCN(Cc3cccc(-c4nn[nH]n4)n3)CC2)n1
• InChI: InChI=1S/C27H32N18/c28-25(33-38-29)22-7-1-4-19(30-22)16-43-10-12-44(17-20-5-2-8-23(31-20)26-34-39-40-35-26)14-15-45(13-11-43)18-21-6-3-9-24(32-21)27-36-41-42-37-27/h1-9H,10-18H2,(H3,28,29,33)(H,34,35,39,40)(H,36,37,41,42)
• InChIKey: KIVUBCMIFARACW-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 231.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.68
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-hydrazinylidenepyridine-2-carboximidamide?

The IUPAC name of 6-[[4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-hydrazinylidenepyridine-2-carboximidamide (CID 130350271) is 6-[[4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-hydrazinylidenepyridine-2-carboximidamide.

What is the SMILES notation for 6-[[4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-hydrazinylidenepyridine-2-carboximidamide?

The canonical SMILES for 6-[[4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-hydrazinylidenepyridine-2-carboximidamide is [H]/N=C(\N=N\N)c1cccc(CN2CCN(Cc3cccc(-c4nn[nH]n4)n3)CCN(Cc3cccc(-c4nn[nH]n4)n3)CC2)n1.

What is the InChIKey of 6-[[4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-hydrazinylidenepyridine-2-carboximidamide?

The InChIKey is KIVUBCMIFARACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N18/c28-25(33-38-29)22-7-1-4-19(30-22)16-43-10-12-44(17-20-5-2-8-23(31-20)26-34-39-40-35-26)14-15-45(13-11-43)18-21-6-3-9-24(32-21)27-36-41-42-37-27/h1-9H,10-18H2,(H3,28,29,33)(H,34,35,39,40)(H,36,37,41,42).

What are the key properties of 6-[[4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-hydrazinylidenepyridine-2-carboximidamide?

6-[[4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-hydrazinylidenepyridine-2-carboximidamide has a molecular weight of 608.68 g/mol, XLogP of 0.70, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4,7-bis[[6-(2H-tetrazol-5-yl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-N-hydrazinylidenepyridine-2-carboximidamide is sourced from PubChem (CID 130350271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).