dihexadecyl 2-[[4-[4-[[4-[[4-[4-(3-hexadecoxy-2-hexadecoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate

C106H156N2O12 — CID 101140816

About dihexadecyl 2-[[4-[4-[[4-[[4-[4-(3-hexadecoxy-2-hexadecoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate

dihexadecyl 2-[[4-[4-[[4-[[4-[4-(3-hexadecoxy-2-hexadecoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate (PubChem CID 101140816) has the molecular formula C106H156N2O12 and a molecular weight of 1650.42 g/mol. Its IUPAC name is dihexadecyl 2-[[4-[4-[[4-[[4-[4-(3-hexadecoxy-2-hexadecoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate.

Molecular Properties

• Compound Name: dihexadecyl 2-[[4-[4-[[4-[[4-[4-(3-hexadecoxy-2-hexadecoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate
• PubChem CID: 101140816
• Molecular Formula: C106H156N2O12
• Molecular Weight: 1650.42 g/mol
• Exact Mass: 1649.17
• IUPAC Name: dihexadecyl 2-[[4-[4-[[4-[[4-[4-(3-hexadecoxy-2-hexadecoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate
• SMILES: CCCCCCCCCCCCCCCCOC(=O)C(=Cc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(/N=C/c4ccc(OC(=O)c5ccc(C=C(C(=O)OCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCC)cc5)cc4)cc3)cc2)cc1)C(=O)OCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C106H156N2O12/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-81-115-103(111)99(104(112)116-82-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)85-89-61-69-93(70-62-89)101(109)119-97-77-65-91(66-78-97)87-107-95-73-75-96(76-74-95)108-88-92-67-79-98(80-68-92)120-102(110)94-71-63-90(64-72-94)86-100(105(113)117-83-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)106(114)118-84-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h61-80,85-88H,5-60,81-84H2,1-4H3/b107-87+,108-88+
• InChIKey: XCCSOAOITCIFIE-BALXNRTMSA-N
• XLogP: 30.49
• TPSA: 182.52 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 74
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1650.42
LogP ≤ 5	30.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dihexadecyl 2-[[4-[4-[[4-[[4-[4-(3-hexadecoxy-2-hexadecoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate?

The IUPAC name of dihexadecyl 2-[[4-[4-[[4-[[4-[4-(3-hexadecoxy-2-hexadecoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate (CID 101140816) is dihexadecyl 2-[[4-[4-[[4-[[4-[4-(3-hexadecoxy-2-hexadecoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate.

What is the SMILES notation for dihexadecyl 2-[[4-[4-[[4-[[4-[4-(3-hexadecoxy-2-hexadecoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate?

The canonical SMILES for dihexadecyl 2-[[4-[4-[[4-[[4-[4-(3-hexadecoxy-2-hexadecoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate is CCCCCCCCCCCCCCCCOC(=O)C(=Cc1ccc(C(=O)Oc2ccc(/C=N/c3ccc(/N=C/c4ccc(OC(=O)c5ccc(C=C(C(=O)OCCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCCCC)cc5)cc4)cc3)cc2)cc1)C(=O)OCCCCCCCCCCCCCCCC.

What is the InChIKey of dihexadecyl 2-[[4-[4-[[4-[[4-[4-(3-hexadecoxy-2-hexadecoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate?

The InChIKey is XCCSOAOITCIFIE-BALXNRTMSA-N. The full InChI is InChI=1S/C106H156N2O12/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-81-115-103(111)99(104(112)116-82-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)85-89-61-69-93(70-62-89)101(109)119-97-77-65-91(66-78-97)87-107-95-73-75-96(76-74-95)108-88-92-67-79-98(80-68-92)120-102(110)94-71-63-90(64-72-94)86-100(105(113)117-83-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)106(114)118-84-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h61-80,85-88H,5-60,81-84H2,1-4H3/b107-87+,108-88+.

What are the key properties of dihexadecyl 2-[[4-[4-[[4-[[4-[4-(3-hexadecoxy-2-hexadecoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate?

dihexadecyl 2-[[4-[4-[[4-[[4-[4-(3-hexadecoxy-2-hexadecoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate has a molecular weight of 1650.42 g/mol, XLogP of 30.49, 74 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for dihexadecyl 2-[[4-[4-[[4-[[4-[4-(3-hexadecoxy-2-hexadecoxycarbonyl-3-oxoprop-1-enyl)benzoyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenoxy]carbonylphenyl]methylidene]propanedioate is sourced from PubChem (CID 101140816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).