2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-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

C83H155N11O14 — CID 167688301

About 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-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-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-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 167688301) has the molecular formula C83H155N11O14 and a molecular weight of 1531.22 g/mol. Its IUPAC name is 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-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-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-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: 167688301
• Molecular Formula: C83H155N11O14
• Molecular Weight: 1531.22 g/mol
• Exact Mass: 1530.18
• IUPAC Name: 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-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)C)C(=O)NCCCC)C(=O)NCCN(C)CCN(C)C
• InChI: InChI=1S/C83H155N11O14/c1-23-27-30-32-35-84-71(99)52-62(67(95)60-79(5,6)55-64(76(104)89-38-42-94(20)46-44-92(17)18)50-69(97)82(11,12)58-66(78(106)87-34-29-25-3)54-73(101)85-37-41-93(19)45-43-91(15)16)56-80(7,8)70(98)51-65(77(105)88-36-33-31-28-24-2)59-83(13,14)74(102)63(53-72(100)86-39-47-107-21)57-81(9,10)68(96)49-61(26-4)75(103)90-40-48-108-22/h61-66H,23-60H2,1-22H3,(H,84,99)(H,85,101)(H,86,100)(H,87,106)(H,88,105)(H,89,104)(H,90,103)
• InChIKey: ISCGQIWMBIQDLJ-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 320.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 66
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1531.22
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-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-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-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 167688301) is 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-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-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-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-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-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)C)C(=O)NCCCC)C(=O)NCCN(C)CCN(C)C.

What is the InChIKey of 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-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 ISCGQIWMBIQDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H155N11O14/c1-23-27-30-32-35-84-71(99)52-62(67(95)60-79(5,6)55-64(76(104)89-38-42-94(20)46-44-92(17)18)50-69(97)82(11,12)58-66(78(106)87-34-29-25-3)54-73(101)85-37-41-93(19)45-43-91(15)16)56-80(7,8)70(98)51-65(77(105)88-36-33-31-28-24-2)59-83(13,14)74(102)63(53-72(100)86-39-47-107-21)57-81(9,10)68(96)49-61(26-4)75(103)90-40-48-108-22/h61-66H,23-60H2,1-22H3,(H,84,99)(H,85,101)(H,86,100)(H,87,106)(H,88,105)(H,89,104)(H,90,103).

What are the key properties of 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-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-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-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 1531.22 g/mol, XLogP of 8.81, 66 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-17-N-hexyl-12-[2-(hexylamino)-2-oxoethyl]-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 167688301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).