4-formamido-4-[4-(2-prop-2-ynoxyethoxy)butyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

C31H49N3O9 — CID 170093800

About 4-formamido-4-[4-(2-prop-2-ynoxyethoxy)butyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

4-formamido-4-[4-(2-prop-2-ynoxyethoxy)butyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (PubChem CID 170093800) has the molecular formula C31H49N3O9 and a molecular weight of 607.75 g/mol. Its IUPAC name is 4-formamido-4-[4-(2-prop-2-ynoxyethoxy)butyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide.

Molecular Properties

• Compound Name: 4-formamido-4-[4-(2-prop-2-ynoxyethoxy)butyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
• PubChem CID: 170093800
• Molecular Formula: C31H49N3O9
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.35
• IUPAC Name: 4-formamido-4-[4-(2-prop-2-ynoxyethoxy)butyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
• SMILES: C#CCOCCOCCCCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC=O
• InChI: InChI=1S/C31H49N3O9/c1-4-16-38-22-25-41-19-8-7-11-31(34-28-35,12-9-29(36)32-14-20-42-26-23-39-17-5-2)13-10-30(37)33-15-21-43-27-24-40-18-6-3/h1-3,28H,7-27H2,(H,32,36)(H,33,37)(H,34,35)
• InChIKey: ZDBOXHPLKFFEGB-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 142.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-formamido-4-[4-(2-prop-2-ynoxyethoxy)butyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

The IUPAC name of 4-formamido-4-[4-(2-prop-2-ynoxyethoxy)butyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (CID 170093800) is 4-formamido-4-[4-(2-prop-2-ynoxyethoxy)butyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide.

What is the SMILES notation for 4-formamido-4-[4-(2-prop-2-ynoxyethoxy)butyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

The canonical SMILES for 4-formamido-4-[4-(2-prop-2-ynoxyethoxy)butyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide is C#CCOCCOCCCCC(CCC(=O)NCCOCCOCC#C)(CCC(=O)NCCOCCOCC#C)NC=O.

What is the InChIKey of 4-formamido-4-[4-(2-prop-2-ynoxyethoxy)butyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

The InChIKey is ZDBOXHPLKFFEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N3O9/c1-4-16-38-22-25-41-19-8-7-11-31(34-28-35,12-9-29(36)32-14-20-42-26-23-39-17-5-2)13-10-30(37)33-15-21-43-27-24-40-18-6-3/h1-3,28H,7-27H2,(H,32,36)(H,33,37)(H,34,35).

What are the key properties of 4-formamido-4-[4-(2-prop-2-ynoxyethoxy)butyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?

4-formamido-4-[4-(2-prop-2-ynoxyethoxy)butyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide has a molecular weight of 607.75 g/mol, XLogP of 0.43, 31 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-formamido-4-[4-(2-prop-2-ynoxyethoxy)butyl]-N,N'-bis[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide is sourced from PubChem (CID 170093800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).