6-[2-[2-[6-[4-[[[3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid

C51H77N5O7 — CID 170005238

About 6-[2-[2-[6-[4-[[[3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid

6-[2-[2-[6-[4-[[[3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid (PubChem CID 170005238) has the molecular formula C51H77N5O7 and a molecular weight of 872.20 g/mol. Its IUPAC name is 6-[2-[2-[6-[4-[[[3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[2-[6-[4-[[[3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid
• PubChem CID: 170005238
• Molecular Formula: C51H77N5O7
• Molecular Weight: 872.20 g/mol
• Exact Mass: 871.58
• IUPAC Name: 6-[2-[2-[6-[4-[[[3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid
• SMILES: C=C(NC(c1ccncc1)C(CC)C(C)CC)C1(Nc2cccc(C(=O)NCc3ccc(OCCCCCCOCCOCCOCCCCCC(=O)O)cc3)c2)CCN(C)CC1
• InChI: InChI=1S/C51H77N5O7/c1-6-40(3)47(7-2)49(43-23-27-52-28-24-43)54-41(4)51(25-29-56(5)30-26-51)55-45-17-15-16-44(38-45)50(59)53-39-42-19-21-46(22-20-42)63-33-14-9-8-12-31-60-34-36-62-37-35-61-32-13-10-11-18-48(57)58/h15-17,19-24,27-28,38,40,47,49,54-55H,4,6-14,18,25-26,29-37,39H2,1-3,5H3,(H,53,59)(H,57,58)
• InChIKey: TUZCQDSFSNEZTM-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 143.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 33
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.20
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[6-[4-[[[3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid?

The IUPAC name of 6-[2-[2-[6-[4-[[[3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid (CID 170005238) is 6-[2-[2-[6-[4-[[[3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[2-[6-[4-[[[3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid?

The canonical SMILES for 6-[2-[2-[6-[4-[[[3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid is C=C(NC(c1ccncc1)C(CC)C(C)CC)C1(Nc2cccc(C(=O)NCc3ccc(OCCCCCCOCCOCCOCCCCCC(=O)O)cc3)c2)CCN(C)CC1.

What is the InChIKey of 6-[2-[2-[6-[4-[[[3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid?

The InChIKey is TUZCQDSFSNEZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H77N5O7/c1-6-40(3)47(7-2)49(43-23-27-52-28-24-43)54-41(4)51(25-29-56(5)30-26-51)55-45-17-15-16-44(38-45)50(59)53-39-42-19-21-46(22-20-42)63-33-14-9-8-12-31-60-34-36-62-37-35-61-32-13-10-11-18-48(57)58/h15-17,19-24,27-28,38,40,47,49,54-55H,4,6-14,18,25-26,29-37,39H2,1-3,5H3,(H,53,59)(H,57,58).

What are the key properties of 6-[2-[2-[6-[4-[[[3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid?

6-[2-[2-[6-[4-[[[3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid has a molecular weight of 872.20 g/mol, XLogP of 9.44, 33 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[6-[4-[[[3-[[4-[1-[(2-ethyl-3-methyl-1-pyridin-4-ylpentyl)amino]ethenyl]-1-methylpiperidin-4-yl]amino]benzoyl]amino]methyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoic acid is sourced from PubChem (CID 170005238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).