N'-[2-[amino(2-aminoethyl)amino]ethyl]-N'-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethyl]pentane-1,5-diamine

C23H60N12 — CID 158647288

About N'-[2-[amino(2-aminoethyl)amino]ethyl]-N'-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethyl]pentane-1,5-diamine

N'-[2-[amino(2-aminoethyl)amino]ethyl]-N'-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethyl]pentane-1,5-diamine (PubChem CID 158647288) has the molecular formula C23H60N12 and a molecular weight of 504.82 g/mol. Its IUPAC name is N'-[2-[amino(2-aminoethyl)amino]ethyl]-N'-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethyl]pentane-1,5-diamine.

Molecular Properties

• Compound Name: N'-[2-[amino(2-aminoethyl)amino]ethyl]-N'-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethyl]pentane-1,5-diamine
• PubChem CID: 158647288
• Molecular Formula: C23H60N12
• Molecular Weight: 504.82 g/mol
• Exact Mass: 504.51
• IUPAC Name: N'-[2-[amino(2-aminoethyl)amino]ethyl]-N'-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethyl]pentane-1,5-diamine
• SMILES: NCCCCCN(CCN(N)CCN)CCN(CCNCCN)CCNCCN(CCN)CCN
• InChI: InChI=1S/C23H60N12/c24-4-2-1-3-13-32(22-23-35(29)16-8-28)20-21-34(18-10-30-9-5-25)19-12-31-11-17-33(14-6-26)15-7-27/h30-31H,1-29H2
• InChIKey: VNRLRJZVDHEFSN-UHFFFAOYSA-N
• XLogP: -3.79
• TPSA: 193.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	504.82
LogP ≤ 5	-3.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[2-[amino(2-aminoethyl)amino]ethyl]-N'-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethyl]pentane-1,5-diamine?

The IUPAC name of N'-[2-[amino(2-aminoethyl)amino]ethyl]-N'-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethyl]pentane-1,5-diamine (CID 158647288) is N'-[2-[amino(2-aminoethyl)amino]ethyl]-N'-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethyl]pentane-1,5-diamine.

What is the SMILES notation for N'-[2-[amino(2-aminoethyl)amino]ethyl]-N'-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethyl]pentane-1,5-diamine?

The canonical SMILES for N'-[2-[amino(2-aminoethyl)amino]ethyl]-N'-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethyl]pentane-1,5-diamine is NCCCCCN(CCN(N)CCN)CCN(CCNCCN)CCNCCN(CCN)CCN.

What is the InChIKey of N'-[2-[amino(2-aminoethyl)amino]ethyl]-N'-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethyl]pentane-1,5-diamine?

The InChIKey is VNRLRJZVDHEFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H60N12/c24-4-2-1-3-13-32(22-23-35(29)16-8-28)20-21-34(18-10-30-9-5-25)19-12-31-11-17-33(14-6-26)15-7-27/h30-31H,1-29H2.

What are the key properties of N'-[2-[amino(2-aminoethyl)amino]ethyl]-N'-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethyl]pentane-1,5-diamine?

N'-[2-[amino(2-aminoethyl)amino]ethyl]-N'-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethyl]pentane-1,5-diamine has a molecular weight of 504.82 g/mol, XLogP of -3.79, 28 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[amino(2-aminoethyl)amino]ethyl]-N'-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethyl]pentane-1,5-diamine is sourced from PubChem (CID 158647288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).