N'-[5-[2,4,6-trioxo-3,5-bis[5-(phenyliminomethylideneamino)pentyl]-1,3,5-triazinan-1-yl]pentyl]benzenecarboximidamide

C39H47N9O3 — CID 21059198

About N'-[5-[2,4,6-trioxo-3,5-bis[5-(phenyliminomethylideneamino)pentyl]-1,3,5-triazinan-1-yl]pentyl]benzenecarboximidamide

N'-[5-[2,4,6-trioxo-3,5-bis[5-(phenyliminomethylideneamino)pentyl]-1,3,5-triazinan-1-yl]pentyl]benzenecarboximidamide (PubChem CID 21059198) has the molecular formula C39H47N9O3 and a molecular weight of 689.87 g/mol. Its IUPAC name is N'-[5-[2,4,6-trioxo-3,5-bis[5-(phenyliminomethylideneamino)pentyl]-1,3,5-triazinan-1-yl]pentyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: N'-[5-[2,4,6-trioxo-3,5-bis[5-(phenyliminomethylideneamino)pentyl]-1,3,5-triazinan-1-yl]pentyl]benzenecarboximidamide
• PubChem CID: 21059198
• Molecular Formula: C39H47N9O3
• Molecular Weight: 689.87 g/mol
• Exact Mass: 689.38
• IUPAC Name: N'-[5-[2,4,6-trioxo-3,5-bis[5-(phenyliminomethylideneamino)pentyl]-1,3,5-triazinan-1-yl]pentyl]benzenecarboximidamide
• SMILES: N/C(=N\CCCCCn1c(=O)n(CCCCCN=C=Nc2ccccc2)c(=O)n(CCCCCN=C=Nc2ccccc2)c1=O)c1ccccc1
• InChI: InChI=1S/C39H47N9O3/c40-36(33-19-7-1-8-20-33)43-27-15-6-18-30-48-38(50)46(28-16-4-13-25-41-31-44-34-21-9-2-10-22-34)37(49)47(39(48)51)29-17-5-14-26-42-32-45-35-23-11-3-12-24-35/h1-3,7-12,19-24H,4-6,13-18,25-30H2,(H2,40,43)
• InChIKey: AUDIIDIFSKBGBC-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 153.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.87
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N'-[5-[2,4,6-trioxo-3,5-bis[5-(phenyliminomethylideneamino)pentyl]-1,3,5-triazinan-1-yl]pentyl]benzenecarboximidamide?

The IUPAC name of N'-[5-[2,4,6-trioxo-3,5-bis[5-(phenyliminomethylideneamino)pentyl]-1,3,5-triazinan-1-yl]pentyl]benzenecarboximidamide (CID 21059198) is N'-[5-[2,4,6-trioxo-3,5-bis[5-(phenyliminomethylideneamino)pentyl]-1,3,5-triazinan-1-yl]pentyl]benzenecarboximidamide.

What is the SMILES notation for N'-[5-[2,4,6-trioxo-3,5-bis[5-(phenyliminomethylideneamino)pentyl]-1,3,5-triazinan-1-yl]pentyl]benzenecarboximidamide?

The canonical SMILES for N'-[5-[2,4,6-trioxo-3,5-bis[5-(phenyliminomethylideneamino)pentyl]-1,3,5-triazinan-1-yl]pentyl]benzenecarboximidamide is N/C(=N\CCCCCn1c(=O)n(CCCCCN=C=Nc2ccccc2)c(=O)n(CCCCCN=C=Nc2ccccc2)c1=O)c1ccccc1.

What is the InChIKey of N'-[5-[2,4,6-trioxo-3,5-bis[5-(phenyliminomethylideneamino)pentyl]-1,3,5-triazinan-1-yl]pentyl]benzenecarboximidamide?

The InChIKey is AUDIIDIFSKBGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N9O3/c40-36(33-19-7-1-8-20-33)43-27-15-6-18-30-48-38(50)46(28-16-4-13-25-41-31-44-34-21-9-2-10-22-34)37(49)47(39(48)51)29-17-5-14-26-42-32-45-35-23-11-3-12-24-35/h1-3,7-12,19-24H,4-6,13-18,25-30H2,(H2,40,43).

What are the key properties of N'-[5-[2,4,6-trioxo-3,5-bis[5-(phenyliminomethylideneamino)pentyl]-1,3,5-triazinan-1-yl]pentyl]benzenecarboximidamide?

N'-[5-[2,4,6-trioxo-3,5-bis[5-(phenyliminomethylideneamino)pentyl]-1,3,5-triazinan-1-yl]pentyl]benzenecarboximidamide has a molecular weight of 689.87 g/mol, XLogP of 6.10, 21 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-[2,4,6-trioxo-3,5-bis[5-(phenyliminomethylideneamino)pentyl]-1,3,5-triazinan-1-yl]pentyl]benzenecarboximidamide is sourced from PubChem (CID 21059198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).