N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride

C24H40Cl3N3O6 — CID 139593123

About N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride

N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride (PubChem CID 139593123) has the molecular formula C24H40Cl3N3O6 and a molecular weight of 572.96 g/mol. Its IUPAC name is N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride.

Molecular Properties

• Compound Name: N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
• PubChem CID: 139593123
• Molecular Formula: C24H40Cl3N3O6
• Molecular Weight: 572.96 g/mol
• Exact Mass: 571.20
• IUPAC Name: N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
• SMILES: COc1ccc(CNCCNCCNCc2ccc(OC)c(OC)c2OC)c(OC)c1OC.Cl.Cl.Cl
• InChI: InChI=1S/C24H37N3O6.3ClH/c1-28-19-9-7-17(21(30-3)23(19)32-5)15-26-13-11-25-12-14-27-16-18-8-10-20(29-2)24(33-6)22(18)31-4;;;/h7-10,25-27H,11-16H2,1-6H3;3*1H
• InChIKey: QRAWSFOQYWRBRK-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 91.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.96
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride?

The IUPAC name of N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride (CID 139593123) is N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride.

What is the SMILES notation for N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride?

The canonical SMILES for N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride is COc1ccc(CNCCNCCNCc2ccc(OC)c(OC)c2OC)c(OC)c1OC.Cl.Cl.Cl.

What is the InChIKey of N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride?

The InChIKey is QRAWSFOQYWRBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O6.3ClH/c1-28-19-9-7-17(21(30-3)23(19)32-5)15-26-13-11-25-12-14-27-16-18-8-10-20(29-2)24(33-6)22(18)31-4;;;/h7-10,25-27H,11-16H2,1-6H3;3*1H.

What are the key properties of N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride?

N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride has a molecular weight of 572.96 g/mol, XLogP of 3.47, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride is sourced from PubChem (CID 139593123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).