6-[4-[(1E)-4,4-bis(ethoxycarbonyl)hepta-1,6-dienyl]phenoxy]hexyl-[(3,5-ditert-butylphenyl)methyl]azanium

C40H60NO5+ — CID 102211441

About 6-[4-[(1E)-4,4-bis(ethoxycarbonyl)hepta-1,6-dienyl]phenoxy]hexyl-[(3,5-ditert-butylphenyl)methyl]azanium

6-[4-[(1E)-4,4-bis(ethoxycarbonyl)hepta-1,6-dienyl]phenoxy]hexyl-[(3,5-ditert-butylphenyl)methyl]azanium (PubChem CID 102211441) has the molecular formula C40H60NO5+ and a molecular weight of 634.92 g/mol. Its IUPAC name is 6-[4-[(1E)-4,4-bis(ethoxycarbonyl)hepta-1,6-dienyl]phenoxy]hexyl-[(3,5-ditert-butylphenyl)methyl]azanium.

Molecular Properties

• Compound Name: 6-[4-[(1E)-4,4-bis(ethoxycarbonyl)hepta-1,6-dienyl]phenoxy]hexyl-[(3,5-ditert-butylphenyl)methyl]azanium
• PubChem CID: 102211441
• Molecular Formula: C40H60NO5+
• Molecular Weight: 634.92 g/mol
• Exact Mass: 634.45
• IUPAC Name: 6-[4-[(1E)-4,4-bis(ethoxycarbonyl)hepta-1,6-dienyl]phenoxy]hexyl-[(3,5-ditert-butylphenyl)methyl]azanium
• SMILES: C=CCC(C/C=C/c1ccc(OCCCCCC[NH2+]Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1)(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C40H59NO5/c1-10-23-40(36(42)44-11-2,37(43)45-12-3)24-17-18-31-19-21-35(22-20-31)46-26-16-14-13-15-25-41-30-32-27-33(38(4,5)6)29-34(28-32)39(7,8)9/h10,17-22,27-29,41H,1,11-16,23-26,30H2,2-9H3/p+1/b18-17+
• InChIKey: ZUNMJNKHRXOKQA-ISLYRVAYSA-O
• XLogP: 8.08
• TPSA: 78.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.92
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(1E)-4,4-bis(ethoxycarbonyl)hepta-1,6-dienyl]phenoxy]hexyl-[(3,5-ditert-butylphenyl)methyl]azanium?

The IUPAC name of 6-[4-[(1E)-4,4-bis(ethoxycarbonyl)hepta-1,6-dienyl]phenoxy]hexyl-[(3,5-ditert-butylphenyl)methyl]azanium (CID 102211441) is 6-[4-[(1E)-4,4-bis(ethoxycarbonyl)hepta-1,6-dienyl]phenoxy]hexyl-[(3,5-ditert-butylphenyl)methyl]azanium.

What is the SMILES notation for 6-[4-[(1E)-4,4-bis(ethoxycarbonyl)hepta-1,6-dienyl]phenoxy]hexyl-[(3,5-ditert-butylphenyl)methyl]azanium?

The canonical SMILES for 6-[4-[(1E)-4,4-bis(ethoxycarbonyl)hepta-1,6-dienyl]phenoxy]hexyl-[(3,5-ditert-butylphenyl)methyl]azanium is C=CCC(C/C=C/c1ccc(OCCCCCC[NH2+]Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc1)(C(=O)OCC)C(=O)OCC.

What is the InChIKey of 6-[4-[(1E)-4,4-bis(ethoxycarbonyl)hepta-1,6-dienyl]phenoxy]hexyl-[(3,5-ditert-butylphenyl)methyl]azanium?

The InChIKey is ZUNMJNKHRXOKQA-ISLYRVAYSA-O. The full InChI is InChI=1S/C40H59NO5/c1-10-23-40(36(42)44-11-2,37(43)45-12-3)24-17-18-31-19-21-35(22-20-31)46-26-16-14-13-15-25-41-30-32-27-33(38(4,5)6)29-34(28-32)39(7,8)9/h10,17-22,27-29,41H,1,11-16,23-26,30H2,2-9H3/p+1/b18-17+.

What are the key properties of 6-[4-[(1E)-4,4-bis(ethoxycarbonyl)hepta-1,6-dienyl]phenoxy]hexyl-[(3,5-ditert-butylphenyl)methyl]azanium?

6-[4-[(1E)-4,4-bis(ethoxycarbonyl)hepta-1,6-dienyl]phenoxy]hexyl-[(3,5-ditert-butylphenyl)methyl]azanium has a molecular weight of 634.92 g/mol, XLogP of 8.08, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(1E)-4,4-bis(ethoxycarbonyl)hepta-1,6-dienyl]phenoxy]hexyl-[(3,5-ditert-butylphenyl)methyl]azanium is sourced from PubChem (CID 102211441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).