N-[3-(2-methylpropylamino)propyl]-N'-[[3-[2-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine;hydrochloride

C40H65ClN6 — CID 175785553

About N-[3-(2-methylpropylamino)propyl]-N'-[[3-[2-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine;hydrochloride

N-[3-(2-methylpropylamino)propyl]-N'-[[3-[2-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine;hydrochloride (PubChem CID 175785553) has the molecular formula C40H65ClN6 and a molecular weight of 665.46 g/mol. Its IUPAC name is N-[3-(2-methylpropylamino)propyl]-N'-[[3-[2-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(2-methylpropylamino)propyl]-N'-[[3-[2-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine;hydrochloride
• PubChem CID: 175785553
• Molecular Formula: C40H65ClN6
• Molecular Weight: 665.46 g/mol
• Exact Mass: 664.50
• IUPAC Name: N-[3-(2-methylpropylamino)propyl]-N'-[[3-[2-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine;hydrochloride
• SMILES: CC(C)CNCCCNCCCNCc1cccc(-c2ccccc2-c2cccc(CNCCCNCCCNCC(C)C)c2)c1.Cl
• InChI: InChI=1S/C40H64N6.ClH/c1-33(2)29-43-23-9-19-41-21-11-25-45-31-35-13-7-15-37(27-35)39-17-5-6-18-40(39)38-16-8-14-36(28-38)32-46-26-12-22-42-20-10-24-44-30-34(3)4;/h5-8,13-18,27-28,33-34,41-46H,9-12,19-26,29-32H2,1-4H3;1H
• InChIKey: SLOLMDUVFQTTFX-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 72.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.46
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpropylamino)propyl]-N'-[[3-[2-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine;hydrochloride?

The IUPAC name of N-[3-(2-methylpropylamino)propyl]-N'-[[3-[2-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine;hydrochloride (CID 175785553) is N-[3-(2-methylpropylamino)propyl]-N'-[[3-[2-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine;hydrochloride.

What is the SMILES notation for N-[3-(2-methylpropylamino)propyl]-N'-[[3-[2-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine;hydrochloride?

The canonical SMILES for N-[3-(2-methylpropylamino)propyl]-N'-[[3-[2-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine;hydrochloride is CC(C)CNCCCNCCCNCc1cccc(-c2ccccc2-c2cccc(CNCCCNCCCNCC(C)C)c2)c1.Cl.

What is the InChIKey of N-[3-(2-methylpropylamino)propyl]-N'-[[3-[2-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine;hydrochloride?

The InChIKey is SLOLMDUVFQTTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N6.ClH/c1-33(2)29-43-23-9-19-41-21-11-25-45-31-35-13-7-15-37(27-35)39-17-5-6-18-40(39)38-16-8-14-36(28-38)32-46-26-12-22-42-20-10-24-44-30-34(3)4;/h5-8,13-18,27-28,33-34,41-46H,9-12,19-26,29-32H2,1-4H3;1H.

What are the key properties of N-[3-(2-methylpropylamino)propyl]-N'-[[3-[2-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine;hydrochloride?

N-[3-(2-methylpropylamino)propyl]-N'-[[3-[2-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine;hydrochloride has a molecular weight of 665.46 g/mol, XLogP of 6.85, 26 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-methylpropylamino)propyl]-N'-[[3-[2-[3-[[3-[3-(2-methylpropylamino)propylamino]propylamino]methyl]phenyl]phenyl]phenyl]methyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 175785553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).