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]-1-N,7-N,4,4,9,9,14,14,19,19,23,23-dodecamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide

C85H159N11O14 — CID 167673707

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]-1-N,7-N,4,4,9,9,14,14,19,19,23,23-dodecamethyl-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]-1-N,7-N,4,4,9,9,14,14,19,19,23,23-dodecamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide (PubChem CID 167673707) has the molecular formula C85H159N11O14 and a molecular weight of 1559.27 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]-1-N,7-N,4,4,9,9,14,14,19,19,23,23-dodecamethyl-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]-1-N,7-N,4,4,9,9,14,14,19,19,23,23-dodecamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide
• PubChem CID: 167673707
• Molecular Formula: C85H159N11O14
• Molecular Weight: 1559.27 g/mol
• Exact Mass: 1558.21
• 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]-1-N,7-N,4,4,9,9,14,14,19,19,23,23-dodecamethyl-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)N(C)CCN(C)CCN(C)C)C(=O)NCCCC)C(=O)N(C)CCN(C)CCN(C)C
• InChI: InChI=1S/C85H159N11O14/c1-25-29-32-34-37-86-73(101)54-64(58-82(7,8)71(99)52-66(78(106)89-38-35-33-30-26-2)61-85(13,14)76(104)65(55-74(102)87-39-49-109-23)59-83(9,10)70(98)51-63(28-4)77(105)90-40-50-110-24)69(97)62-81(5,6)57-68(80(108)96(22)48-46-94(20)44-42-92(17)18)53-72(100)84(11,12)60-67(79(107)88-36-31-27-3)56-75(103)95(21)47-45-93(19)43-41-91(15)16/h63-68H,25-62H2,1-24H3,(H,86,101)(H,87,102)(H,88,107)(H,89,106)(H,90,105)
• InChIKey: HNMUQIUQTDQGPD-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 302.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 66
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1559.27
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	5
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]-1-N,7-N,4,4,9,9,14,14,19,19,23,23-dodecamethyl-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]-1-N,7-N,4,4,9,9,14,14,19,19,23,23-dodecamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide (CID 167673707) 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]-1-N,7-N,4,4,9,9,14,14,19,19,23,23-dodecamethyl-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]-1-N,7-N,4,4,9,9,14,14,19,19,23,23-dodecamethyl-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]-1-N,7-N,4,4,9,9,14,14,19,19,23,23-dodecamethyl-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)N(C)CCN(C)CCN(C)C)C(=O)NCCCC)C(=O)N(C)CCN(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]-1-N,7-N,4,4,9,9,14,14,19,19,23,23-dodecamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide?

The InChIKey is HNMUQIUQTDQGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H159N11O14/c1-25-29-32-34-37-86-73(101)54-64(58-82(7,8)71(99)52-66(78(106)89-38-35-33-30-26-2)61-85(13,14)76(104)65(55-74(102)87-39-49-109-23)59-83(9,10)70(98)51-63(28-4)77(105)90-40-50-110-24)69(97)62-81(5,6)57-68(80(108)96(22)48-46-94(20)44-42-92(17)18)53-72(100)84(11,12)60-67(79(107)88-36-31-27-3)56-75(103)95(21)47-45-93(19)43-41-91(15)16/h63-68H,25-62H2,1-24H3,(H,86,101)(H,87,102)(H,88,107)(H,89,106)(H,90,105).

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]-1-N,7-N,4,4,9,9,14,14,19,19,23,23-dodecamethyl-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]-1-N,7-N,4,4,9,9,14,14,19,19,23,23-dodecamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide has a molecular weight of 1559.27 g/mol, XLogP of 9.49, 66 rotatable bonds, 5 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]-1-N,7-N,4,4,9,9,14,14,19,19,23,23-dodecamethyl-5,11,15,20,24-pentaoxooctacosane-1,2,7,17,26-pentacarboxamide is sourced from PubChem (CID 167673707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).