N'-(3-aminopropyl)-N'-[3-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methylamino]propyl]propane-1,3-diamine

C39H54N4O5 — CID 101260161

About N'-(3-aminopropyl)-N'-[3-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methylamino]propyl]propane-1,3-diamine

N'-(3-aminopropyl)-N'-[3-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methylamino]propyl]propane-1,3-diamine (PubChem CID 101260161) has the molecular formula C39H54N4O5 and a molecular weight of 658.88 g/mol. Its IUPAC name is N'-(3-aminopropyl)-N'-[3-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methylamino]propyl]propane-1,3-diamine.

Molecular Properties

• Compound Name: N'-(3-aminopropyl)-N'-[3-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methylamino]propyl]propane-1,3-diamine
• PubChem CID: 101260161
• Molecular Formula: C39H54N4O5
• Molecular Weight: 658.88 g/mol
• Exact Mass: 658.41
• IUPAC Name: N'-(3-aminopropyl)-N'-[3-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methylamino]propyl]propane-1,3-diamine
• SMILES: NCCCN(CCCN)CCCNCc1c2ccccc2c(Cc2ccc3c(c2)OCCOCCOCCOCCO3)c2ccccc12
• InChI: InChI=1S/C39H54N4O5/c40-14-5-17-43(18-6-15-41)19-7-16-42-30-37-34-10-3-1-8-32(34)36(33-9-2-4-11-35(33)37)28-31-12-13-38-39(29-31)48-27-25-46-23-21-44-20-22-45-24-26-47-38/h1-4,8-13,29,42H,5-7,14-28,30,40-41H2
• InChIKey: KSQOTRUXFGVRNP-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 113.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.88
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(3-aminopropyl)-N'-[3-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methylamino]propyl]propane-1,3-diamine?

The IUPAC name of N'-(3-aminopropyl)-N'-[3-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methylamino]propyl]propane-1,3-diamine (CID 101260161) is N'-(3-aminopropyl)-N'-[3-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methylamino]propyl]propane-1,3-diamine.

What is the SMILES notation for N'-(3-aminopropyl)-N'-[3-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methylamino]propyl]propane-1,3-diamine?

The canonical SMILES for N'-(3-aminopropyl)-N'-[3-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methylamino]propyl]propane-1,3-diamine is NCCCN(CCCN)CCCNCc1c2ccccc2c(Cc2ccc3c(c2)OCCOCCOCCOCCO3)c2ccccc12.

What is the InChIKey of N'-(3-aminopropyl)-N'-[3-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methylamino]propyl]propane-1,3-diamine?

The InChIKey is KSQOTRUXFGVRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N4O5/c40-14-5-17-43(18-6-15-41)19-7-16-42-30-37-34-10-3-1-8-32(34)36(33-9-2-4-11-35(33)37)28-31-12-13-38-39(29-31)48-27-25-46-23-21-44-20-22-45-24-26-47-38/h1-4,8-13,29,42H,5-7,14-28,30,40-41H2.

What are the key properties of N'-(3-aminopropyl)-N'-[3-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methylamino]propyl]propane-1,3-diamine?

N'-(3-aminopropyl)-N'-[3-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methylamino]propyl]propane-1,3-diamine has a molecular weight of 658.88 g/mol, XLogP of 4.88, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-aminopropyl)-N'-[3-[[10-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethyl)anthracen-9-yl]methylamino]propyl]propane-1,3-diamine is sourced from PubChem (CID 101260161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).