2,6-diamino-N,N-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]hexanamide

C34H33N5O5 — CID 177427945

About 2,6-diamino-N,N-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]hexanamide

2,6-diamino-N,N-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]hexanamide (PubChem CID 177427945) has the molecular formula C34H33N5O5 and a molecular weight of 591.67 g/mol. Its IUPAC name is 2,6-diamino-N,N-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]hexanamide.

Molecular Properties

• Compound Name: 2,6-diamino-N,N-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]hexanamide
• PubChem CID: 177427945
• Molecular Formula: C34H33N5O5
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.25
• IUPAC Name: 2,6-diamino-N,N-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]hexanamide
• SMILES: NCCCCC(N)C(=O)N(CCN1C(=O)c2cccc3cccc(c23)C1=O)CCN1C(=O)c2cccc3cccc(c23)C1=O
• InChI: InChI=1S/C34H33N5O5/c35-16-2-1-15-27(36)34(44)37(17-19-38-30(40)23-11-3-7-21-8-4-12-24(28(21)23)31(38)41)18-20-39-32(42)25-13-5-9-22-10-6-14-26(29(22)25)33(39)43/h3-14,27H,1-2,15-20,35-36H2
• InChIKey: OLRXPILJDJRMHL-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 147.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-N,N-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]hexanamide?

The IUPAC name of 2,6-diamino-N,N-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]hexanamide (CID 177427945) is 2,6-diamino-N,N-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]hexanamide.

What is the SMILES notation for 2,6-diamino-N,N-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]hexanamide?

The canonical SMILES for 2,6-diamino-N,N-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]hexanamide is NCCCCC(N)C(=O)N(CCN1C(=O)c2cccc3cccc(c23)C1=O)CCN1C(=O)c2cccc3cccc(c23)C1=O.

What is the InChIKey of 2,6-diamino-N,N-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]hexanamide?

The InChIKey is OLRXPILJDJRMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O5/c35-16-2-1-15-27(36)34(44)37(17-19-38-30(40)23-11-3-7-21-8-4-12-24(28(21)23)31(38)41)18-20-39-32(42)25-13-5-9-22-10-6-14-26(29(22)25)33(39)43/h3-14,27H,1-2,15-20,35-36H2.

What are the key properties of 2,6-diamino-N,N-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]hexanamide?

2,6-diamino-N,N-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]hexanamide has a molecular weight of 591.67 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diamino-N,N-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]hexanamide is sourced from PubChem (CID 177427945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).