N-[2-(2-aminoethylamino)ethyl]-N',6-bis[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-3,9-dimethylundecane-1,11-diamine

C33H80N12 — CID 138745195

About N-[2-(2-aminoethylamino)ethyl]-N',6-bis[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-3,9-dimethylundecane-1,11-diamine

N-[2-(2-aminoethylamino)ethyl]-N',6-bis[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-3,9-dimethylundecane-1,11-diamine (PubChem CID 138745195) has the molecular formula C33H80N12 and a molecular weight of 645.09 g/mol. Its IUPAC name is N-[2-(2-aminoethylamino)ethyl]-N',6-bis[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-3,9-dimethylundecane-1,11-diamine.

Molecular Properties

• Compound Name: N-[2-(2-aminoethylamino)ethyl]-N',6-bis[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-3,9-dimethylundecane-1,11-diamine
• PubChem CID: 138745195
• Molecular Formula: C33H80N12
• Molecular Weight: 645.09 g/mol
• Exact Mass: 644.66
• IUPAC Name: N-[2-(2-aminoethylamino)ethyl]-N',6-bis[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-3,9-dimethylundecane-1,11-diamine
• SMILES: CC(CCNCCNCCN)CCC(CCNCCNCCNCCN)CCC(C)CCNCCNCCNCCNCCN
• InChI: InChI=1S/C33H80N12/c1-31(7-13-37-19-22-40-16-10-34)3-5-33(9-15-39-21-26-43-27-23-41-17-11-35)6-4-32(2)8-14-38-20-25-44-29-30-45-28-24-42-18-12-36/h31-33,37-45H,3-30,34-36H2,1-2H3
• InChIKey: UBMRFPYMBXKVLL-UHFFFAOYSA-N
• XLogP: -1.21
• TPSA: 186.33 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 39
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	645.09
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

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-aminoethylamino)ethyl]-N',6-bis[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-3,9-dimethylundecane-1,11-diamine?

The IUPAC name of N-[2-(2-aminoethylamino)ethyl]-N',6-bis[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-3,9-dimethylundecane-1,11-diamine (CID 138745195) is N-[2-(2-aminoethylamino)ethyl]-N',6-bis[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-3,9-dimethylundecane-1,11-diamine.

What is the SMILES notation for N-[2-(2-aminoethylamino)ethyl]-N',6-bis[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-3,9-dimethylundecane-1,11-diamine?

The canonical SMILES for N-[2-(2-aminoethylamino)ethyl]-N',6-bis[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-3,9-dimethylundecane-1,11-diamine is CC(CCNCCNCCN)CCC(CCNCCNCCNCCN)CCC(C)CCNCCNCCNCCNCCN.

What is the InChIKey of N-[2-(2-aminoethylamino)ethyl]-N',6-bis[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-3,9-dimethylundecane-1,11-diamine?

The InChIKey is UBMRFPYMBXKVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H80N12/c1-31(7-13-37-19-22-40-16-10-34)3-5-33(9-15-39-21-26-43-27-23-41-17-11-35)6-4-32(2)8-14-38-20-25-44-29-30-45-28-24-42-18-12-36/h31-33,37-45H,3-30,34-36H2,1-2H3.

What are the key properties of N-[2-(2-aminoethylamino)ethyl]-N',6-bis[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-3,9-dimethylundecane-1,11-diamine?

N-[2-(2-aminoethylamino)ethyl]-N',6-bis[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-3,9-dimethylundecane-1,11-diamine has a molecular weight of 645.09 g/mol, XLogP of -1.21, 39 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-aminoethylamino)ethyl]-N',6-bis[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]-3,9-dimethylundecane-1,11-diamine is sourced from PubChem (CID 138745195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).