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]-4,4,9,9,13,13,18,18,22,22-decamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide

C84H157N11O18 — CID 167657944

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]-4,4,9,9,13,13,18,18,22,22-decamethyl-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]-4,4,9,9,13,13,18,18,22,22-decamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide (PubChem CID 167657944) has the molecular formula C84H157N11O18 and a molecular weight of 1609.24 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]-4,4,9,9,13,13,18,18,22,22-decamethyl-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]-4,4,9,9,13,13,18,18,22,22-decamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide
• PubChem CID: 167657944
• Molecular Formula: C84H157N11O18
• Molecular Weight: 1609.24 g/mol
• Exact Mass: 1608.17
• 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]-4,4,9,9,13,13,18,18,22,22-decamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide
• SMILES: CCCCNC(=O)C(CC(=O)NCCN(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)NCCN(C)CCN(C)C
• InChI: InChI=1S/C84H157N11O18/c1-21-23-30-88-79(111)67(50-73(105)86-33-37-94(17)41-39-92(13)14)53-82(7,8)70(102)47-66(78(110)90-34-38-95(18)42-40-93(15)16)55-84(11,12)74(106)63(48-71(103)85-31-26-24-28-60(56-96)57-97)52-81(5,6)69(101)46-65(77(109)89-32-27-25-29-61(58-98)59-99)54-83(9,10)75(107)64(49-72(104)87-35-43-112-19)51-80(3,4)68(100)45-62(22-2)76(108)91-36-44-113-20/h60-67,96-99H,21-59H2,1-20H3,(H,85,103)(H,86,105)(H,87,104)(H,88,111)(H,89,109)(H,90,110)(H,91,108)
• InChIKey: OAEHJFQKYMKWDA-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 401.39 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 69
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1609.24
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	11
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]-4,4,9,9,13,13,18,18,22,22-decamethyl-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]-4,4,9,9,13,13,18,18,22,22-decamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide (CID 167657944) 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]-4,4,9,9,13,13,18,18,22,22-decamethyl-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]-4,4,9,9,13,13,18,18,22,22-decamethyl-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]-4,4,9,9,13,13,18,18,22,22-decamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide is CCCCNC(=O)C(CC(=O)NCCN(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)NCCN(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]-4,4,9,9,13,13,18,18,22,22-decamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide?

The InChIKey is OAEHJFQKYMKWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H157N11O18/c1-21-23-30-88-79(111)67(50-73(105)86-33-37-94(17)41-39-92(13)14)53-82(7,8)70(102)47-66(78(110)90-34-38-95(18)42-40-93(15)16)55-84(11,12)74(106)63(48-71(103)85-31-26-24-28-60(56-96)57-97)52-81(5,6)69(101)46-65(77(109)89-32-27-25-29-61(58-98)59-99)54-83(9,10)75(107)64(49-72(104)87-35-43-112-19)51-80(3,4)68(100)45-62(22-2)76(108)91-36-44-113-20/h60-67,96-99H,21-59H2,1-20H3,(H,85,103)(H,86,105)(H,87,104)(H,88,111)(H,89,109)(H,90,110)(H,91,108).

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]-4,4,9,9,13,13,18,18,22,22-decamethyl-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]-4,4,9,9,13,13,18,18,22,22-decamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide has a molecular weight of 1609.24 g/mol, XLogP of 4.80, 69 rotatable bonds, 11 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]-4,4,9,9,13,13,18,18,22,22-decamethyl-5,10,14,19,23-pentaoxoheptacosane-1,2,7,16,25-pentacarboxamide is sourced from PubChem (CID 167657944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).