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

C20H53N11 — CID 171053693

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

N'-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine (PubChem CID 171053693) has the molecular formula C20H53N11 and a molecular weight of 447.72 g/mol. Its IUPAC name is N'-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine
• PubChem CID: 171053693
• Molecular Formula: C20H53N11
• Molecular Weight: 447.72 g/mol
• Exact Mass: 447.45
• IUPAC Name: N'-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine
• SMILES: NCCNCCN(CCN)CCNCCN(CCNCCN)CCN(CCN)CCN
• InChI: InChI=1S/C20H53N11/c21-1-6-26-8-15-30(14-5-25)16-10-28-11-18-31(17-9-27-7-2-22)20-19-29(12-3-23)13-4-24/h26-28H,1-25H2
• InChIKey: SQSNBYPOOONQAZ-UHFFFAOYSA-N
• XLogP: -4.55
• TPSA: 175.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	447.72
LogP ≤ 5	-4.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine?

The IUPAC name of N'-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine (CID 171053693) is N'-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine.

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

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

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

The InChIKey is SQSNBYPOOONQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H53N11/c21-1-6-26-8-15-30(14-5-25)16-10-28-11-18-31(17-9-27-7-2-22)20-19-29(12-3-23)13-4-24/h26-28H,1-25H2.

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

N'-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine has a molecular weight of 447.72 g/mol, XLogP of -4.55, 25 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[2-aminoethyl-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]ethylamino]ethyl]amino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 171053693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).