2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide

C99H171N11O18 — CID 167686875

About 2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide

2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide (PubChem CID 167686875) has the molecular formula C99H171N11O18 and a molecular weight of 1803.52 g/mol. Its IUPAC name is 2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide.

Molecular Properties

• Compound Name: 2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide
• PubChem CID: 167686875
• Molecular Formula: C99H171N11O18
• Molecular Weight: 1803.52 g/mol
• Exact Mass: 1802.28
• IUPAC Name: 2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide
• SMILES: CCCCCCNC(=O)CC(CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC(=O)NCCOC)CC(C)(C)C(=O)CC(CC)C(=O)NCCOC)C(=O)NCCCCCC)C(=O)CC(C)(C)CC(CC(=O)C(C)(C)CC(CC(=O)NCCN(C)CCN(C)CC(O)COc1ccccc1)C(=O)NCCCC)C(=O)NCCN(C)CCN(C)CC(O)COc1ccccc1
• InChI: InChI=1S/C99H171N11O18/c1-21-25-28-36-43-100-87(117)60-74(64-96(7,8)86(116)59-77(93(123)104-44-37-29-26-22-2)67-99(13,14)90(120)75(61-88(118)102-47-55-125-19)65-97(9,10)84(114)57-73(24-4)91(121)106-48-56-126-20)83(113)68-95(5,6)63-76(92(122)105-46-50-108(16)52-54-110(18)70-80(112)72-128-82-40-34-31-35-41-82)58-85(115)98(11,12)66-78(94(124)103-42-27-23-3)62-89(119)101-45-49-107(15)51-53-109(17)69-79(111)71-127-81-38-32-30-33-39-81/h30-35,38-41,73-80,111-112H,21-29,36-37,42-72H2,1-20H3,(H,100,117)(H,101,119)(H,102,118)(H,103,124)(H,104,123)(H,105,122)(H,106,121)
• InChIKey: JEVGFBFHYJDLHO-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 379.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 76
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1803.52
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide?

The IUPAC name of 2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide (CID 167686875) is 2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide.

What is the SMILES notation for 2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide?

The canonical SMILES for 2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide is CCCCCCNC(=O)CC(CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC(=O)NCCOC)CC(C)(C)C(=O)CC(CC)C(=O)NCCOC)C(=O)NCCCCCC)C(=O)CC(C)(C)CC(CC(=O)C(C)(C)CC(CC(=O)NCCN(C)CCN(C)CC(O)COc1ccccc1)C(=O)NCCCC)C(=O)NCCN(C)CCN(C)CC(O)COc1ccccc1.

What is the InChIKey of 2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide?

The InChIKey is JEVGFBFHYJDLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H171N11O18/c1-21-25-28-36-43-100-87(117)60-74(64-96(7,8)86(116)59-77(93(123)104-44-37-29-26-22-2)67-99(13,14)90(120)75(61-88(118)102-47-55-125-19)65-97(9,10)84(114)57-73(24-4)91(121)106-48-56-126-20)83(113)68-95(5,6)63-76(92(122)105-46-50-108(16)52-54-110(18)70-80(112)72-128-82-40-34-31-35-41-82)58-85(115)98(11,12)66-78(94(124)103-42-27-23-3)62-89(119)101-45-49-107(15)51-53-109(17)69-79(111)71-127-81-38-32-30-33-39-81/h30-35,38-41,73-80,111-112H,21-29,36-37,42-72H2,1-20H3,(H,100,117)(H,101,119)(H,102,118)(H,103,124)(H,104,123)(H,105,122)(H,106,121).

What are the key properties of 2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide?

2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide has a molecular weight of 1803.52 g/mol, XLogP of 10.43, 76 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-butyl-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-1-N,7-N-bis[2-[2-[(2-hydroxy-3-phenoxypropyl)-methylamino]ethyl-methylamino]ethyl]-26-N-(2-methoxyethyl)-21-[2-(2-methoxyethylamino)-2-oxoethyl]-4,4,9,9,14,14,19,19,23,23-decamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide is sourced from PubChem (CID 167686875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).