1-N,6-N-bis[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide

C54H106N12O8 — CID 167550294

About 1-N,6-N-bis[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide

1-N,6-N-bis[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide (PubChem CID 167550294) has the molecular formula C54H106N12O8 and a molecular weight of 1051.52 g/mol. Its IUPAC name is 1-N,6-N-bis[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide.

Molecular Properties

• Compound Name: 1-N,6-N-bis[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide
• PubChem CID: 167550294
• Molecular Formula: C54H106N12O8
• Molecular Weight: 1051.52 g/mol
• Exact Mass: 1050.83
• IUPAC Name: 1-N,6-N-bis[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide
• SMILES: CCCCCCNC(=O)CC(NC(=O)CC(CC)C(=O)NCCCCCC)C(=O)CC(CC(=O)CC(CC(=O)N(C)CCN(C)CCN(C)CCN)C(=O)NCCCC)C(=O)N(C)CCN(C)CCN(C)CCN
• InChI: InChI=1S/C54H106N12O8/c1-11-15-18-20-25-57-49(69)42-47(60-50(70)40-43(14-4)52(72)59-26-21-19-16-12-2)48(68)39-45(54(74)66(10)36-34-64(8)32-30-62(6)28-23-56)38-46(67)37-44(53(73)58-24-17-13-3)41-51(71)65(9)35-33-63(7)31-29-61(5)27-22-55/h43-45,47H,11-42,55-56H2,1-10H3,(H,57,69)(H,58,73)(H,59,72)(H,60,70)
• InChIKey: QGCRXHZYWXBWQD-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 256.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 47
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.52
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide?

The IUPAC name of 1-N,6-N-bis[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide (CID 167550294) is 1-N,6-N-bis[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide.

What is the SMILES notation for 1-N,6-N-bis[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide?

The canonical SMILES for 1-N,6-N-bis[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide is CCCCCCNC(=O)CC(NC(=O)CC(CC)C(=O)NCCCCCC)C(=O)CC(CC(=O)CC(CC(=O)N(C)CCN(C)CCN(C)CCN)C(=O)NCCCC)C(=O)N(C)CCN(C)CCN(C)CCN.

What is the InChIKey of 1-N,6-N-bis[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide?

The InChIKey is QGCRXHZYWXBWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H106N12O8/c1-11-15-18-20-25-57-49(69)42-47(60-50(70)40-43(14-4)52(72)59-26-21-19-16-12-2)48(68)39-45(54(74)66(10)36-34-64(8)32-30-62(6)28-23-56)38-46(67)37-44(53(73)58-24-17-13-3)41-51(71)65(9)35-33-63(7)31-29-61(5)27-22-55/h43-45,47H,11-42,55-56H2,1-10H3,(H,57,69)(H,58,73)(H,59,72)(H,60,70).

What are the key properties of 1-N,6-N-bis[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide?

1-N,6-N-bis[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide has a molecular weight of 1051.52 g/mol, XLogP of 2.08, 47 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis[2-[2-[2-aminoethyl(methyl)amino]ethyl-methylamino]ethyl]-2-N-butyl-10-N-hexyl-9-[3-(hexylcarbamoyl)pentanoylamino]-1-N,6-N-dimethyl-4,8-dioxodecane-1,2,6,10-tetracarboxamide is sourced from PubChem (CID 167550294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).