N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]-N'-hydroxydodecanediamide

C34H68N8O9 — CID 170005572

About N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]-N'-hydroxydodecanediamide

N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]-N'-hydroxydodecanediamide (PubChem CID 170005572) has the molecular formula C34H68N8O9 and a molecular weight of 732.96 g/mol. Its IUPAC name is N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]-N'-hydroxydodecanediamide.

Molecular Properties

• Compound Name: N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]-N'-hydroxydodecanediamide
• PubChem CID: 170005572
• Molecular Formula: C34H68N8O9
• Molecular Weight: 732.96 g/mol
• Exact Mass: 732.51
• IUPAC Name: N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]-N'-hydroxydodecanediamide
• SMILES: NCCCNC(=O)CCOCC(COCCC(=O)NCCCN)(COCCC(=O)NCCCN)NC(=O)CCCCCCCCCCC(=O)NO
• InChI: InChI=1S/C34H68N8O9/c35-17-9-20-38-29(43)14-23-49-26-34(27-50-24-15-30(44)39-21-10-18-36,28-51-25-16-31(45)40-22-11-19-37)41-32(46)12-7-5-3-1-2-4-6-8-13-33(47)42-48/h48H,1-28,35-37H2,(H,38,43)(H,39,44)(H,40,45)(H,41,46)(H,42,47)
• InChIKey: HVHKPZMZAHUISI-UHFFFAOYSA-N
• XLogP: -0.14
• TPSA: 271.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.96
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]-N'-hydroxydodecanediamide?

The IUPAC name of N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]-N'-hydroxydodecanediamide (CID 170005572) is N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]-N'-hydroxydodecanediamide.

What is the SMILES notation for N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]-N'-hydroxydodecanediamide?

The canonical SMILES for N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]-N'-hydroxydodecanediamide is NCCCNC(=O)CCOCC(COCCC(=O)NCCCN)(COCCC(=O)NCCCN)NC(=O)CCCCCCCCCCC(=O)NO.

What is the InChIKey of N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]-N'-hydroxydodecanediamide?

The InChIKey is HVHKPZMZAHUISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68N8O9/c35-17-9-20-38-29(43)14-23-49-26-34(27-50-24-15-30(44)39-21-10-18-36,28-51-25-16-31(45)40-22-11-19-37)41-32(46)12-7-5-3-1-2-4-6-8-13-33(47)42-48/h48H,1-28,35-37H2,(H,38,43)(H,39,44)(H,40,45)(H,41,46)(H,42,47).

What are the key properties of N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]-N'-hydroxydodecanediamide?

N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]-N'-hydroxydodecanediamide has a molecular weight of 732.96 g/mol, XLogP of -0.14, 36 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-bis[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]propan-2-yl]-N'-hydroxydodecanediamide is sourced from PubChem (CID 170005572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).