2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-16-N-[6-hydroxy-5-(hydroxymethyl)hexyl]-11-[2-[[6-hydroxy-5-(hydroxymethyl)hexyl]amino]-2-oxoethyl]-25-N-(2-methoxyethyl)-20-[2-(2-methoxyethylamino)-2-oxoethyl]-1-N,7-N,4,4,9,9,13,13,18,18,22,22-dodecamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide

C86H161N11O18 — CID 167627524

About 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-16-N-[6-hydroxy-5-(hydroxymethyl)hexyl]-11-[2-[[6-hydroxy-5-(hydroxymethyl)hexyl]amino]-2-oxoethyl]-25-N-(2-methoxyethyl)-20-[2-(2-methoxyethylamino)-2-oxoethyl]-1-N,7-N,4,4,9,9,13,13,18,18,22,22-dodecamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide

2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-16-N-[6-hydroxy-5-(hydroxymethyl)hexyl]-11-[2-[[6-hydroxy-5-(hydroxymethyl)hexyl]amino]-2-oxoethyl]-25-N-(2-methoxyethyl)-20-[2-(2-methoxyethylamino)-2-oxoethyl]-1-N,7-N,4,4,9,9,13,13,18,18,22,22-dodecamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide (PubChem CID 167627524) has the molecular formula C86H161N11O18 and a molecular weight of 1637.29 g/mol. Its IUPAC name is 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-16-N-[6-hydroxy-5-(hydroxymethyl)hexyl]-11-[2-[[6-hydroxy-5-(hydroxymethyl)hexyl]amino]-2-oxoethyl]-25-N-(2-methoxyethyl)-20-[2-(2-methoxyethylamino)-2-oxoethyl]-1-N,7-N,4,4,9,9,13,13,18,18,22,22-dodecamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide.

Molecular Properties

• Compound Name: 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-16-N-[6-hydroxy-5-(hydroxymethyl)hexyl]-11-[2-[[6-hydroxy-5-(hydroxymethyl)hexyl]amino]-2-oxoethyl]-25-N-(2-methoxyethyl)-20-[2-(2-methoxyethylamino)-2-oxoethyl]-1-N,7-N,4,4,9,9,13,13,18,18,22,22-dodecamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide
• PubChem CID: 167627524
• Molecular Formula: C86H161N11O18
• Molecular Weight: 1637.29 g/mol
• Exact Mass: 1636.20
• IUPAC Name: 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-16-N-[6-hydroxy-5-(hydroxymethyl)hexyl]-11-[2-[[6-hydroxy-5-(hydroxymethyl)hexyl]amino]-2-oxoethyl]-25-N-(2-methoxyethyl)-20-[2-(2-methoxyethylamino)-2-oxoethyl]-1-N,7-N,4,4,9,9,13,13,18,18,22,22-dodecamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide
• SMILES: CCCCNC(=O)C(CC(=O)N(C)CCN(C)CCN(C)C)CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC(=O)NCCCCC(CO)CO)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)NCCCCC(CO)CO)C(=O)N(C)CCN(C)CCN(C)C
• InChI: InChI=1S/C86H161N11O18/c1-23-25-32-89-80(112)68(52-75(107)96(19)43-41-94(17)39-37-92(13)14)55-84(7,8)72(104)49-69(81(113)97(20)44-42-95(18)40-38-93(15)16)57-86(11,12)77(109)65(50-73(105)87-33-28-26-30-62(58-98)59-99)54-83(5,6)71(103)48-67(79(111)90-34-29-27-31-63(60-100)61-101)56-85(9,10)76(108)66(51-74(106)88-35-45-114-21)53-82(3,4)70(102)47-64(24-2)78(110)91-36-46-115-22/h62-69,98-101H,23-61H2,1-22H3,(H,87,105)(H,88,106)(H,89,112)(H,90,111)(H,91,110)
• InChIKey: CWMLSGAFLCTTAJ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 383.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 69
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1637.29
LogP ≤ 5	5.48
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-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-16-N-[6-hydroxy-5-(hydroxymethyl)hexyl]-11-[2-[[6-hydroxy-5-(hydroxymethyl)hexyl]amino]-2-oxoethyl]-25-N-(2-methoxyethyl)-20-[2-(2-methoxyethylamino)-2-oxoethyl]-1-N,7-N,4,4,9,9,13,13,18,18,22,22-dodecamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide?

The IUPAC name of 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-16-N-[6-hydroxy-5-(hydroxymethyl)hexyl]-11-[2-[[6-hydroxy-5-(hydroxymethyl)hexyl]amino]-2-oxoethyl]-25-N-(2-methoxyethyl)-20-[2-(2-methoxyethylamino)-2-oxoethyl]-1-N,7-N,4,4,9,9,13,13,18,18,22,22-dodecamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide (CID 167627524) is 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-16-N-[6-hydroxy-5-(hydroxymethyl)hexyl]-11-[2-[[6-hydroxy-5-(hydroxymethyl)hexyl]amino]-2-oxoethyl]-25-N-(2-methoxyethyl)-20-[2-(2-methoxyethylamino)-2-oxoethyl]-1-N,7-N,4,4,9,9,13,13,18,18,22,22-dodecamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide.

What is the SMILES notation for 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-16-N-[6-hydroxy-5-(hydroxymethyl)hexyl]-11-[2-[[6-hydroxy-5-(hydroxymethyl)hexyl]amino]-2-oxoethyl]-25-N-(2-methoxyethyl)-20-[2-(2-methoxyethylamino)-2-oxoethyl]-1-N,7-N,4,4,9,9,13,13,18,18,22,22-dodecamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide?

The canonical SMILES for 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-16-N-[6-hydroxy-5-(hydroxymethyl)hexyl]-11-[2-[[6-hydroxy-5-(hydroxymethyl)hexyl]amino]-2-oxoethyl]-25-N-(2-methoxyethyl)-20-[2-(2-methoxyethylamino)-2-oxoethyl]-1-N,7-N,4,4,9,9,13,13,18,18,22,22-dodecamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide is CCCCNC(=O)C(CC(=O)N(C)CCN(C)CCN(C)C)CC(C)(C)C(=O)CC(CC(C)(C)C(=O)C(CC(=O)NCCCCC(CO)CO)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)NCCCCC(CO)CO)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]-16-N-[6-hydroxy-5-(hydroxymethyl)hexyl]-11-[2-[[6-hydroxy-5-(hydroxymethyl)hexyl]amino]-2-oxoethyl]-25-N-(2-methoxyethyl)-20-[2-(2-methoxyethylamino)-2-oxoethyl]-1-N,7-N,4,4,9,9,13,13,18,18,22,22-dodecamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide?

The InChIKey is CWMLSGAFLCTTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H161N11O18/c1-23-25-32-89-80(112)68(52-75(107)96(19)43-41-94(17)39-37-92(13)14)55-84(7,8)72(104)49-69(81(113)97(20)44-42-95(18)40-38-93(15)16)57-86(11,12)77(109)65(50-73(105)87-33-28-26-30-62(58-98)59-99)54-83(5,6)71(103)48-67(79(111)90-34-29-27-31-63(60-100)61-101)56-85(9,10)76(108)66(51-74(106)88-35-45-114-21)53-82(3,4)70(102)47-64(24-2)78(110)91-36-46-115-22/h62-69,98-101H,23-61H2,1-22H3,(H,87,105)(H,88,106)(H,89,112)(H,90,111)(H,91,110).

What are the key properties of 2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-16-N-[6-hydroxy-5-(hydroxymethyl)hexyl]-11-[2-[[6-hydroxy-5-(hydroxymethyl)hexyl]amino]-2-oxoethyl]-25-N-(2-methoxyethyl)-20-[2-(2-methoxyethylamino)-2-oxoethyl]-1-N,7-N,4,4,9,9,13,13,18,18,22,22-dodecamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide?

2-N-butyl-1-N,7-N-bis[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-16-N-[6-hydroxy-5-(hydroxymethyl)hexyl]-11-[2-[[6-hydroxy-5-(hydroxymethyl)hexyl]amino]-2-oxoethyl]-25-N-(2-methoxyethyl)-20-[2-(2-methoxyethylamino)-2-oxoethyl]-1-N,7-N,4,4,9,9,13,13,18,18,22,22-dodecamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide has a molecular weight of 1637.29 g/mol, XLogP of 5.48, 69 rotatable bonds, 9 hydrogen bond donors, and 22 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]-16-N-[6-hydroxy-5-(hydroxymethyl)hexyl]-11-[2-[[6-hydroxy-5-(hydroxymethyl)hexyl]amino]-2-oxoethyl]-25-N-(2-methoxyethyl)-20-[2-(2-methoxyethylamino)-2-oxoethyl]-1-N,7-N,4,4,9,9,13,13,18,18,22,22-dodecamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide is sourced from PubChem (CID 167627524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).