4-amino-N-(1,10-phenanthrolin-5-yl)butanamide;4-N-(3-aminopropyl)-7-N-methyl-1,10-phenanthroline-4,7-dicarboxamide

C34H35N9O3 — CID 162227256

About 4-amino-N-(1,10-phenanthrolin-5-yl)butanamide;4-N-(3-aminopropyl)-7-N-methyl-1,10-phenanthroline-4,7-dicarboxamide

4-amino-N-(1,10-phenanthrolin-5-yl)butanamide;4-N-(3-aminopropyl)-7-N-methyl-1,10-phenanthroline-4,7-dicarboxamide (PubChem CID 162227256) has the molecular formula C34H35N9O3 and a molecular weight of 617.71 g/mol. Its IUPAC name is 4-amino-N-(1,10-phenanthrolin-5-yl)butanamide;4-N-(3-aminopropyl)-7-N-methyl-1,10-phenanthroline-4,7-dicarboxamide.

Molecular Properties

• Compound Name: 4-amino-N-(1,10-phenanthrolin-5-yl)butanamide;4-N-(3-aminopropyl)-7-N-methyl-1,10-phenanthroline-4,7-dicarboxamide
• PubChem CID: 162227256
• Molecular Formula: C34H35N9O3
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.29
• IUPAC Name: 4-amino-N-(1,10-phenanthrolin-5-yl)butanamide;4-N-(3-aminopropyl)-7-N-methyl-1,10-phenanthroline-4,7-dicarboxamide
• SMILES: CNC(=O)c1ccnc2c1ccc1c(C(=O)NCCCN)ccnc12.NCCCC(=O)Nc1cc2cccnc2c2ncccc12
• InChI: InChI=1S/C18H19N5O2.C16H16N4O/c1-20-17(24)13-5-9-21-15-11(13)3-4-12-14(6-10-22-16(12)15)18(25)23-8-2-7-19;17-7-1-6-14(21)20-13-10-11-4-2-8-18-15(11)16-12(13)5-3-9-19-16/h3-6,9-10H,2,7-8,19H2,1H3,(H,20,24)(H,23,25);2-5,8-10H,1,6-7,17H2,(H,20,21)
• InChIKey: ZUXQIUBWZDFEHF-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 190.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(1,10-phenanthrolin-5-yl)butanamide;4-N-(3-aminopropyl)-7-N-methyl-1,10-phenanthroline-4,7-dicarboxamide?

The IUPAC name of 4-amino-N-(1,10-phenanthrolin-5-yl)butanamide;4-N-(3-aminopropyl)-7-N-methyl-1,10-phenanthroline-4,7-dicarboxamide (CID 162227256) is 4-amino-N-(1,10-phenanthrolin-5-yl)butanamide;4-N-(3-aminopropyl)-7-N-methyl-1,10-phenanthroline-4,7-dicarboxamide.

What is the SMILES notation for 4-amino-N-(1,10-phenanthrolin-5-yl)butanamide;4-N-(3-aminopropyl)-7-N-methyl-1,10-phenanthroline-4,7-dicarboxamide?

The canonical SMILES for 4-amino-N-(1,10-phenanthrolin-5-yl)butanamide;4-N-(3-aminopropyl)-7-N-methyl-1,10-phenanthroline-4,7-dicarboxamide is CNC(=O)c1ccnc2c1ccc1c(C(=O)NCCCN)ccnc12.NCCCC(=O)Nc1cc2cccnc2c2ncccc12.

What is the InChIKey of 4-amino-N-(1,10-phenanthrolin-5-yl)butanamide;4-N-(3-aminopropyl)-7-N-methyl-1,10-phenanthroline-4,7-dicarboxamide?

The InChIKey is ZUXQIUBWZDFEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2.C16H16N4O/c1-20-17(24)13-5-9-21-15-11(13)3-4-12-14(6-10-22-16(12)15)18(25)23-8-2-7-19;17-7-1-6-14(21)20-13-10-11-4-2-8-18-15(11)16-12(13)5-3-9-19-16/h3-6,9-10H,2,7-8,19H2,1H3,(H,20,24)(H,23,25);2-5,8-10H,1,6-7,17H2,(H,20,21).

What are the key properties of 4-amino-N-(1,10-phenanthrolin-5-yl)butanamide;4-N-(3-aminopropyl)-7-N-methyl-1,10-phenanthroline-4,7-dicarboxamide?

4-amino-N-(1,10-phenanthrolin-5-yl)butanamide;4-N-(3-aminopropyl)-7-N-methyl-1,10-phenanthroline-4,7-dicarboxamide has a molecular weight of 617.71 g/mol, XLogP of 3.68, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-(1,10-phenanthrolin-5-yl)butanamide;4-N-(3-aminopropyl)-7-N-methyl-1,10-phenanthroline-4,7-dicarboxamide is sourced from PubChem (CID 162227256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).