N'-[2-[2-[2-[2-aminoethyl(3,3-dimethylbutyl)amino]ethylamino]ethyl-[2-[2-(3-methylbutylamino)ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine

C25H60N8 — CID 145003795

About N'-[2-[2-[2-[2-aminoethyl(3,3-dimethylbutyl)amino]ethylamino]ethyl-[2-[2-(3-methylbutylamino)ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine

N'-[2-[2-[2-[2-aminoethyl(3,3-dimethylbutyl)amino]ethylamino]ethyl-[2-[2-(3-methylbutylamino)ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine (PubChem CID 145003795) has the molecular formula C25H60N8 and a molecular weight of 472.81 g/mol. Its IUPAC name is N'-[2-[2-[2-[2-aminoethyl(3,3-dimethylbutyl)amino]ethylamino]ethyl-[2-[2-(3-methylbutylamino)ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[2-[2-[2-[2-aminoethyl(3,3-dimethylbutyl)amino]ethylamino]ethyl-[2-[2-(3-methylbutylamino)ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine
• PubChem CID: 145003795
• Molecular Formula: C25H60N8
• Molecular Weight: 472.81 g/mol
• Exact Mass: 472.49
• IUPAC Name: N'-[2-[2-[2-[2-aminoethyl(3,3-dimethylbutyl)amino]ethylamino]ethyl-[2-[2-(3-methylbutylamino)ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine
• SMILES: CC(C)CCNCCNCCN(CCNCCN)CCNCCN(CCN)CCC(C)(C)C
• InChI: InChI=1S/C25H60N8/c1-24(2)6-10-28-12-13-30-15-22-33(21-14-29-11-8-26)23-17-31-16-20-32(19-9-27)18-7-25(3,4)5/h24,28-31H,6-23,26-27H2,1-5H3
• InChIKey: JLCLRRRSPAEJPC-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 106.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.81
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[2-[2-aminoethyl(3,3-dimethylbutyl)amino]ethylamino]ethyl-[2-[2-(3-methylbutylamino)ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine?

The IUPAC name of N'-[2-[2-[2-[2-aminoethyl(3,3-dimethylbutyl)amino]ethylamino]ethyl-[2-[2-(3-methylbutylamino)ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine (CID 145003795) is N'-[2-[2-[2-[2-aminoethyl(3,3-dimethylbutyl)amino]ethylamino]ethyl-[2-[2-(3-methylbutylamino)ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine.

What is the SMILES notation for N'-[2-[2-[2-[2-aminoethyl(3,3-dimethylbutyl)amino]ethylamino]ethyl-[2-[2-(3-methylbutylamino)ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine?

The canonical SMILES for N'-[2-[2-[2-[2-aminoethyl(3,3-dimethylbutyl)amino]ethylamino]ethyl-[2-[2-(3-methylbutylamino)ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine is CC(C)CCNCCNCCN(CCNCCN)CCNCCN(CCN)CCC(C)(C)C.

What is the InChIKey of N'-[2-[2-[2-[2-aminoethyl(3,3-dimethylbutyl)amino]ethylamino]ethyl-[2-[2-(3-methylbutylamino)ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine?

The InChIKey is JLCLRRRSPAEJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H60N8/c1-24(2)6-10-28-12-13-30-15-22-33(21-14-29-11-8-26)23-17-31-16-20-32(19-9-27)18-7-25(3,4)5/h24,28-31H,6-23,26-27H2,1-5H3.

What are the key properties of N'-[2-[2-[2-[2-aminoethyl(3,3-dimethylbutyl)amino]ethylamino]ethyl-[2-[2-(3-methylbutylamino)ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine?

N'-[2-[2-[2-[2-aminoethyl(3,3-dimethylbutyl)amino]ethylamino]ethyl-[2-[2-(3-methylbutylamino)ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine has a molecular weight of 472.81 g/mol, XLogP of 0.35, 24 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[2-[2-[2-aminoethyl(3,3-dimethylbutyl)amino]ethylamino]ethyl-[2-[2-(3-methylbutylamino)ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 145003795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).