N'-[3-[3-[butyl(ethyl)amino]propyl-ethylamino]propyl]-N,N'-dimethyl-N-[3-[methyl(octyl)amino]propyl]butane-1,4-diamine

C32H71N5 — CID 91145373

About N'-[3-[3-[butyl(ethyl)amino]propyl-ethylamino]propyl]-N,N'-dimethyl-N-[3-[methyl(octyl)amino]propyl]butane-1,4-diamine

N'-[3-[3-[butyl(ethyl)amino]propyl-ethylamino]propyl]-N,N'-dimethyl-N-[3-[methyl(octyl)amino]propyl]butane-1,4-diamine (PubChem CID 91145373) has the molecular formula C32H71N5 and a molecular weight of 525.96 g/mol. Its IUPAC name is N'-[3-[3-[butyl(ethyl)amino]propyl-ethylamino]propyl]-N,N'-dimethyl-N-[3-[methyl(octyl)amino]propyl]butane-1,4-diamine.

Molecular Properties

• Compound Name: N'-[3-[3-[butyl(ethyl)amino]propyl-ethylamino]propyl]-N,N'-dimethyl-N-[3-[methyl(octyl)amino]propyl]butane-1,4-diamine
• PubChem CID: 91145373
• Molecular Formula: C32H71N5
• Molecular Weight: 525.96 g/mol
• Exact Mass: 525.57
• IUPAC Name: N'-[3-[3-[butyl(ethyl)amino]propyl-ethylamino]propyl]-N,N'-dimethyl-N-[3-[methyl(octyl)amino]propyl]butane-1,4-diamine
• SMILES: CCCCCCCCN(C)CCCN(C)CCCCN(C)CCCN(CC)CCCN(CC)CCCC
• InChI: InChI=1S/C32H71N5/c1-8-12-14-15-16-17-23-33(5)26-20-27-34(6)24-18-19-25-35(7)28-21-30-37(11-4)32-22-31-36(10-3)29-13-9-2/h8-32H2,1-7H3
• InChIKey: MDPFYKADPVSWJS-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 16.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 29
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.96
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[3-[3-[butyl(ethyl)amino]propyl-ethylamino]propyl]-N,N'-dimethyl-N-[3-[methyl(octyl)amino]propyl]butane-1,4-diamine?

The IUPAC name of N'-[3-[3-[butyl(ethyl)amino]propyl-ethylamino]propyl]-N,N'-dimethyl-N-[3-[methyl(octyl)amino]propyl]butane-1,4-diamine (CID 91145373) is N'-[3-[3-[butyl(ethyl)amino]propyl-ethylamino]propyl]-N,N'-dimethyl-N-[3-[methyl(octyl)amino]propyl]butane-1,4-diamine.

What is the SMILES notation for N'-[3-[3-[butyl(ethyl)amino]propyl-ethylamino]propyl]-N,N'-dimethyl-N-[3-[methyl(octyl)amino]propyl]butane-1,4-diamine?

The canonical SMILES for N'-[3-[3-[butyl(ethyl)amino]propyl-ethylamino]propyl]-N,N'-dimethyl-N-[3-[methyl(octyl)amino]propyl]butane-1,4-diamine is CCCCCCCCN(C)CCCN(C)CCCCN(C)CCCN(CC)CCCN(CC)CCCC.

What is the InChIKey of N'-[3-[3-[butyl(ethyl)amino]propyl-ethylamino]propyl]-N,N'-dimethyl-N-[3-[methyl(octyl)amino]propyl]butane-1,4-diamine?

The InChIKey is MDPFYKADPVSWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H71N5/c1-8-12-14-15-16-17-23-33(5)26-20-27-34(6)24-18-19-25-35(7)28-21-30-37(11-4)32-22-31-36(10-3)29-13-9-2/h8-32H2,1-7H3.

What are the key properties of N'-[3-[3-[butyl(ethyl)amino]propyl-ethylamino]propyl]-N,N'-dimethyl-N-[3-[methyl(octyl)amino]propyl]butane-1,4-diamine?

N'-[3-[3-[butyl(ethyl)amino]propyl-ethylamino]propyl]-N,N'-dimethyl-N-[3-[methyl(octyl)amino]propyl]butane-1,4-diamine has a molecular weight of 525.96 g/mol, XLogP of 6.54, 29 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[3-[butyl(ethyl)amino]propyl-ethylamino]propyl]-N,N'-dimethyl-N-[3-[methyl(octyl)amino]propyl]butane-1,4-diamine is sourced from PubChem (CID 91145373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).