2-[[7-(2-aminoethylamino)-4-(2-azaniumylethylcarbamoyl)-2-(2,3-dioctadecoxypropylsulfanylmethyl)-7-oxoheptanoyl]amino]ethylazanium;tris(2,2,2-trifluoroacetate)

C60H112F9N6O11S- — CID 10725106

About 2-[[7-(2-aminoethylamino)-4-(2-azaniumylethylcarbamoyl)-2-(2,3-dioctadecoxypropylsulfanylmethyl)-7-oxoheptanoyl]amino]ethylazanium;tris(2,2,2-trifluoroacetate)

2-[[7-(2-aminoethylamino)-4-(2-azaniumylethylcarbamoyl)-2-(2,3-dioctadecoxypropylsulfanylmethyl)-7-oxoheptanoyl]amino]ethylazanium;tris(2,2,2-trifluoroacetate) (PubChem CID 10725106) has the molecular formula C60H112F9N6O11S- and a molecular weight of 1296.64 g/mol. Its IUPAC name is 2-[[7-(2-aminoethylamino)-4-(2-azaniumylethylcarbamoyl)-2-(2,3-dioctadecoxypropylsulfanylmethyl)-7-oxoheptanoyl]amino]ethylazanium;tris(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: 2-[[7-(2-aminoethylamino)-4-(2-azaniumylethylcarbamoyl)-2-(2,3-dioctadecoxypropylsulfanylmethyl)-7-oxoheptanoyl]amino]ethylazanium;tris(2,2,2-trifluoroacetate)
• PubChem CID: 10725106
• Molecular Formula: C60H112F9N6O11S-
• Molecular Weight: 1296.64 g/mol
• Exact Mass: 1295.80
• IUPAC Name: 2-[[7-(2-aminoethylamino)-4-(2-azaniumylethylcarbamoyl)-2-(2,3-dioctadecoxypropylsulfanylmethyl)-7-oxoheptanoyl]amino]ethylazanium;tris(2,2,2-trifluoroacetate)
• SMILES: CCCCCCCCCCCCCCCCCCOCC(CSCC(CC(CCC(=O)NCCN)C(=O)NCC[NH3+])C(=O)NCC[NH3+])OCCCCCCCCCCCCCCCCCC.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C54H110N6O5S.3C2HF3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-64-46-51(65-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)48-66-47-50(54(63)60-42-39-57)45-49(53(62)59-41-38-56)35-36-52(61)58-40-37-55;3*3-2(4,5)1(6)7/h49-51H,3-48,55-57H2,1-2H3,(H,58,61)(H,59,62)(H,60,63);3*(H,6,7)/p-1
• InChIKey: SBPCTSUSMHIRAB-UHFFFAOYSA-M
• XLogP: 7.73
• TPSA: 307.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 54
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1296.64
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(2-aminoethylamino)-4-(2-azaniumylethylcarbamoyl)-2-(2,3-dioctadecoxypropylsulfanylmethyl)-7-oxoheptanoyl]amino]ethylazanium;tris(2,2,2-trifluoroacetate)?

The IUPAC name of 2-[[7-(2-aminoethylamino)-4-(2-azaniumylethylcarbamoyl)-2-(2,3-dioctadecoxypropylsulfanylmethyl)-7-oxoheptanoyl]amino]ethylazanium;tris(2,2,2-trifluoroacetate) (CID 10725106) is 2-[[7-(2-aminoethylamino)-4-(2-azaniumylethylcarbamoyl)-2-(2,3-dioctadecoxypropylsulfanylmethyl)-7-oxoheptanoyl]amino]ethylazanium;tris(2,2,2-trifluoroacetate).

What is the SMILES notation for 2-[[7-(2-aminoethylamino)-4-(2-azaniumylethylcarbamoyl)-2-(2,3-dioctadecoxypropylsulfanylmethyl)-7-oxoheptanoyl]amino]ethylazanium;tris(2,2,2-trifluoroacetate)?

The canonical SMILES for 2-[[7-(2-aminoethylamino)-4-(2-azaniumylethylcarbamoyl)-2-(2,3-dioctadecoxypropylsulfanylmethyl)-7-oxoheptanoyl]amino]ethylazanium;tris(2,2,2-trifluoroacetate) is CCCCCCCCCCCCCCCCCCOCC(CSCC(CC(CCC(=O)NCCN)C(=O)NCC[NH3+])C(=O)NCC[NH3+])OCCCCCCCCCCCCCCCCCC.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-[[7-(2-aminoethylamino)-4-(2-azaniumylethylcarbamoyl)-2-(2,3-dioctadecoxypropylsulfanylmethyl)-7-oxoheptanoyl]amino]ethylazanium;tris(2,2,2-trifluoroacetate)?

The InChIKey is SBPCTSUSMHIRAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C54H110N6O5S.3C2HF3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-64-46-51(65-44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)48-66-47-50(54(63)60-42-39-57)45-49(53(62)59-41-38-56)35-36-52(61)58-40-37-55;3*3-2(4,5)1(6)7/h49-51H,3-48,55-57H2,1-2H3,(H,58,61)(H,59,62)(H,60,63);3*(H,6,7)/p-1.

What are the key properties of 2-[[7-(2-aminoethylamino)-4-(2-azaniumylethylcarbamoyl)-2-(2,3-dioctadecoxypropylsulfanylmethyl)-7-oxoheptanoyl]amino]ethylazanium;tris(2,2,2-trifluoroacetate)?

2-[[7-(2-aminoethylamino)-4-(2-azaniumylethylcarbamoyl)-2-(2,3-dioctadecoxypropylsulfanylmethyl)-7-oxoheptanoyl]amino]ethylazanium;tris(2,2,2-trifluoroacetate) has a molecular weight of 1296.64 g/mol, XLogP of 7.73, 54 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-(2-aminoethylamino)-4-(2-azaniumylethylcarbamoyl)-2-(2,3-dioctadecoxypropylsulfanylmethyl)-7-oxoheptanoyl]amino]ethylazanium;tris(2,2,2-trifluoroacetate) is sourced from PubChem (CID 10725106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).