2-[2-(butylamino)acetyl]-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4,4,9,9,13,13-hexamethyl-16-N-(4-methylpentyl)-11-[2-(4-methylpentylamino)-2-oxoethyl]-5,10,14-trioxooctadecane-1,7,16-tricarboxamide

C61H117N9O8 — CID 167685526

About 2-[2-(butylamino)acetyl]-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4,4,9,9,13,13-hexamethyl-16-N-(4-methylpentyl)-11-[2-(4-methylpentylamino)-2-oxoethyl]-5,10,14-trioxooctadecane-1,7,16-tricarboxamide

2-[2-(butylamino)acetyl]-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4,4,9,9,13,13-hexamethyl-16-N-(4-methylpentyl)-11-[2-(4-methylpentylamino)-2-oxoethyl]-5,10,14-trioxooctadecane-1,7,16-tricarboxamide (PubChem CID 167685526) has the molecular formula C61H117N9O8 and a molecular weight of 1104.66 g/mol. Its IUPAC name is 2-[2-(butylamino)acetyl]-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4,4,9,9,13,13-hexamethyl-16-N-(4-methylpentyl)-11-[2-(4-methylpentylamino)-2-oxoethyl]-5,10,14-trioxooctadecane-1,7,16-tricarboxamide.

Molecular Properties

• Compound Name: 2-[2-(butylamino)acetyl]-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4,4,9,9,13,13-hexamethyl-16-N-(4-methylpentyl)-11-[2-(4-methylpentylamino)-2-oxoethyl]-5,10,14-trioxooctadecane-1,7,16-tricarboxamide
• PubChem CID: 167685526
• Molecular Formula: C61H117N9O8
• Molecular Weight: 1104.66 g/mol
• Exact Mass: 1103.90
• IUPAC Name: 2-[2-(butylamino)acetyl]-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4,4,9,9,13,13-hexamethyl-16-N-(4-methylpentyl)-11-[2-(4-methylpentylamino)-2-oxoethyl]-5,10,14-trioxooctadecane-1,7,16-tricarboxamide
• SMILES: CCCCNCC(=O)C(CC(=O)NCCN(C)CCN(C)C)CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC(=O)NCCCC(C)C)CC(C)(C)C(=O)CC(CC)C(=O)NCCCC(C)C)C(=O)NCCN(C)CCN(C)C
• InChI: InChI=1S/C61H117N9O8/c1-19-21-26-62-44-51(71)48(39-54(74)64-29-31-69(17)35-33-67(13)14)41-59(7,8)53(73)38-50(58(78)66-30-32-70(18)36-34-68(15)16)43-61(11,12)56(76)49(40-55(75)63-27-22-24-45(3)4)42-60(9,10)52(72)37-47(20-2)57(77)65-28-23-25-46(5)6/h45-50,62H,19-44H2,1-18H3,(H,63,75)(H,64,74)(H,65,77)(H,66,78)
• InChIKey: DKMVGFMAKOGIRH-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 209.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 47
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.66
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	5
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-[2-(butylamino)acetyl]-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4,4,9,9,13,13-hexamethyl-16-N-(4-methylpentyl)-11-[2-(4-methylpentylamino)-2-oxoethyl]-5,10,14-trioxooctadecane-1,7,16-tricarboxamide?

The IUPAC name of 2-[2-(butylamino)acetyl]-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4,4,9,9,13,13-hexamethyl-16-N-(4-methylpentyl)-11-[2-(4-methylpentylamino)-2-oxoethyl]-5,10,14-trioxooctadecane-1,7,16-tricarboxamide (CID 167685526) is 2-[2-(butylamino)acetyl]-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4,4,9,9,13,13-hexamethyl-16-N-(4-methylpentyl)-11-[2-(4-methylpentylamino)-2-oxoethyl]-5,10,14-trioxooctadecane-1,7,16-tricarboxamide.

What is the SMILES notation for 2-[2-(butylamino)acetyl]-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4,4,9,9,13,13-hexamethyl-16-N-(4-methylpentyl)-11-[2-(4-methylpentylamino)-2-oxoethyl]-5,10,14-trioxooctadecane-1,7,16-tricarboxamide?

The canonical SMILES for 2-[2-(butylamino)acetyl]-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4,4,9,9,13,13-hexamethyl-16-N-(4-methylpentyl)-11-[2-(4-methylpentylamino)-2-oxoethyl]-5,10,14-trioxooctadecane-1,7,16-tricarboxamide is CCCCNCC(=O)C(CC(=O)NCCN(C)CCN(C)C)CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC(=O)NCCCC(C)C)CC(C)(C)C(=O)CC(CC)C(=O)NCCCC(C)C)C(=O)NCCN(C)CCN(C)C.

What is the InChIKey of 2-[2-(butylamino)acetyl]-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4,4,9,9,13,13-hexamethyl-16-N-(4-methylpentyl)-11-[2-(4-methylpentylamino)-2-oxoethyl]-5,10,14-trioxooctadecane-1,7,16-tricarboxamide?

The InChIKey is DKMVGFMAKOGIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H117N9O8/c1-19-21-26-62-44-51(71)48(39-54(74)64-29-31-69(17)35-33-67(13)14)41-59(7,8)53(73)38-50(58(78)66-30-32-70(18)36-34-68(15)16)43-61(11,12)56(76)49(40-55(75)63-27-22-24-45(3)4)42-60(9,10)52(72)37-47(20-2)57(77)65-28-23-25-46(5)6/h45-50,62H,19-44H2,1-18H3,(H,63,75)(H,64,74)(H,65,77)(H,66,78).

What are the key properties of 2-[2-(butylamino)acetyl]-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4,4,9,9,13,13-hexamethyl-16-N-(4-methylpentyl)-11-[2-(4-methylpentylamino)-2-oxoethyl]-5,10,14-trioxooctadecane-1,7,16-tricarboxamide?

2-[2-(butylamino)acetyl]-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4,4,9,9,13,13-hexamethyl-16-N-(4-methylpentyl)-11-[2-(4-methylpentylamino)-2-oxoethyl]-5,10,14-trioxooctadecane-1,7,16-tricarboxamide has a molecular weight of 1104.66 g/mol, XLogP of 6.66, 47 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(butylamino)acetyl]-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-4,4,9,9,13,13-hexamethyl-16-N-(4-methylpentyl)-11-[2-(4-methylpentylamino)-2-oxoethyl]-5,10,14-trioxooctadecane-1,7,16-tricarboxamide is sourced from PubChem (CID 167685526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).