N-[4-[3-[3,5-bis[3-[4-[(4-dodecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-dodecoxyphenyl)methanimine

C90H123N3O9 — CID 102194527

About N-[4-[3-[3,5-bis[3-[4-[(4-dodecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-dodecoxyphenyl)methanimine

N-[4-[3-[3,5-bis[3-[4-[(4-dodecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-dodecoxyphenyl)methanimine (PubChem CID 102194527) has the molecular formula C90H123N3O9 and a molecular weight of 1390.99 g/mol. Its IUPAC name is N-[4-[3-[3,5-bis[3-[4-[(4-dodecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-dodecoxyphenyl)methanimine.

Molecular Properties

• Compound Name: N-[4-[3-[3,5-bis[3-[4-[(4-dodecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-dodecoxyphenyl)methanimine
• PubChem CID: 102194527
• Molecular Formula: C90H123N3O9
• Molecular Weight: 1390.99 g/mol
• Exact Mass: 1389.93
• IUPAC Name: N-[4-[3-[3,5-bis[3-[4-[(4-dodecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-dodecoxyphenyl)methanimine
• SMILES: CCCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCOc3cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCCCCCC)cc5)cc4)cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
• InChI: InChI=1S/C90H123N3O9/c1-4-7-10-13-16-19-22-25-28-31-61-94-82-49-37-76(38-50-82)73-91-79-43-55-85(56-44-79)97-64-34-67-100-88-70-89(101-68-35-65-98-86-57-45-80(46-58-86)92-74-77-39-51-83(52-40-77)95-62-32-29-26-23-20-17-14-11-8-5-2)72-90(71-88)102-69-36-66-99-87-59-47-81(48-60-87)93-75-78-41-53-84(54-42-78)96-63-33-30-27-24-21-18-15-12-9-6-3/h37-60,70-75H,4-36,61-69H2,1-3H3/b91-73+,92-74+,93-75+
• InChIKey: JEOBCIRRXOCYGN-WDDVFXDQSA-N
• XLogP: 25.38
• TPSA: 120.15 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 60
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1390.99
LogP ≤ 5	25.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3,5-bis[3-[4-[(4-dodecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-dodecoxyphenyl)methanimine?

The IUPAC name of N-[4-[3-[3,5-bis[3-[4-[(4-dodecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-dodecoxyphenyl)methanimine (CID 102194527) is N-[4-[3-[3,5-bis[3-[4-[(4-dodecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-dodecoxyphenyl)methanimine.

What is the SMILES notation for N-[4-[3-[3,5-bis[3-[4-[(4-dodecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-dodecoxyphenyl)methanimine?

The canonical SMILES for N-[4-[3-[3,5-bis[3-[4-[(4-dodecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-dodecoxyphenyl)methanimine is CCCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCOc3cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCCCCCC)cc5)cc4)cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1.

What is the InChIKey of N-[4-[3-[3,5-bis[3-[4-[(4-dodecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-dodecoxyphenyl)methanimine?

The InChIKey is JEOBCIRRXOCYGN-WDDVFXDQSA-N. The full InChI is InChI=1S/C90H123N3O9/c1-4-7-10-13-16-19-22-25-28-31-61-94-82-49-37-76(38-50-82)73-91-79-43-55-85(56-44-79)97-64-34-67-100-88-70-89(101-68-35-65-98-86-57-45-80(46-58-86)92-74-77-39-51-83(52-40-77)95-62-32-29-26-23-20-17-14-11-8-5-2)72-90(71-88)102-69-36-66-99-87-59-47-81(48-60-87)93-75-78-41-53-84(54-42-78)96-63-33-30-27-24-21-18-15-12-9-6-3/h37-60,70-75H,4-36,61-69H2,1-3H3/b91-73+,92-74+,93-75+.

What are the key properties of N-[4-[3-[3,5-bis[3-[4-[(4-dodecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-dodecoxyphenyl)methanimine?

N-[4-[3-[3,5-bis[3-[4-[(4-dodecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-dodecoxyphenyl)methanimine has a molecular weight of 1390.99 g/mol, XLogP of 25.38, 60 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[3,5-bis[3-[4-[(4-dodecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-dodecoxyphenyl)methanimine is sourced from PubChem (CID 102194527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).