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

C84H111N3O9 — CID 102194525

IUPACN-[4-[3-[3,5-bis[3-[4-[(4-decoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-decoxyphenyl)methanimine
SMILESCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCOc3cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCCCC)cc5)cc4)cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C84H111N3O9/c1-4-7-10-13-16-19-22-25-55-88-76-43-31-70(32-44-76)67-85-73-37-49-79(50-38-73)91-58-28-61-94-82-64-83(95-62-29-59-92-80-51-39-74(40-52-80)86-68-71-33-45-77(46-34-71)89-56-26-23-20-17-14-11-8-5-2)66-84(65-82)96-63-30-60-93-81-53-41-75(42-54-81)87-69-72-35-47-78(48-36-72)90-57-27-24-21-18-15-12-9-6-3/h31-54,64-69H,4-30,55-63H2,1-3H3/b85-67+,86-68+,87-69+
InChIKeyHGUWWJANBLODRO-FUPBTUNGSA-N
MW1306.82 g/mol
LogP23.04
Rot. Bonds54

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

N-[4-[3-[3,5-bis[3-[4-[(4-decoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-decoxyphenyl)methanimine (PubChem CID 102194525) has the molecular formula C84H111N3O9 and a molecular weight of 1306.82 g/mol. Its IUPAC name is N-[4-[3-[3,5-bis[3-[4-[(4-decoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-decoxyphenyl)methanimine.

Molecular Properties

Compound NameN-[4-[3-[3,5-bis[3-[4-[(4-decoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-decoxyphenyl)methanimine
PubChem CID102194525
Molecular FormulaC84H111N3O9
Molecular Weight1306.82 g/mol
Exact Mass1305.83
IUPAC NameN-[4-[3-[3,5-bis[3-[4-[(4-decoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-decoxyphenyl)methanimine
SMILESCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCOc3cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCCCC)cc5)cc4)cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C84H111N3O9/c1-4-7-10-13-16-19-22-25-55-88-76-43-31-70(32-44-76)67-85-73-37-49-79(50-38-73)91-58-28-61-94-82-64-83(95-62-29-59-92-80-51-39-74(40-52-80)86-68-71-33-45-77(46-34-71)89-56-26-23-20-17-14-11-8-5-2)66-84(65-82)96-63-30-60-93-81-53-41-75(42-54-81)87-69-72-35-47-78(48-36-72)90-57-27-24-21-18-15-12-9-6-3/h31-54,64-69H,4-30,55-63H2,1-3H3/b85-67+,86-68+,87-69+
InChIKeyHGUWWJANBLODRO-FUPBTUNGSA-N
XLogP23.04
TPSA120.15 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds54
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001306.82
LogP ≤ 523.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[4-[3-[3,5-bis[3-[4-[(4-decoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-decoxyphenyl)methanimine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3,5-bis[3-[4-[(4-decoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-decoxyphenyl)methanimine?
The IUPAC name of N-[4-[3-[3,5-bis[3-[4-[(4-decoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-decoxyphenyl)methanimine (CID 102194525) is N-[4-[3-[3,5-bis[3-[4-[(4-decoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-decoxyphenyl)methanimine.
What is the SMILES notation for N-[4-[3-[3,5-bis[3-[4-[(4-decoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-decoxyphenyl)methanimine?
The canonical SMILES for N-[4-[3-[3,5-bis[3-[4-[(4-decoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-decoxyphenyl)methanimine is CCCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCOc3cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCCCC)cc5)cc4)cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCCCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of N-[4-[3-[3,5-bis[3-[4-[(4-decoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-decoxyphenyl)methanimine?
The InChIKey is HGUWWJANBLODRO-FUPBTUNGSA-N. The full InChI is InChI=1S/C84H111N3O9/c1-4-7-10-13-16-19-22-25-55-88-76-43-31-70(32-44-76)67-85-73-37-49-79(50-38-73)91-58-28-61-94-82-64-83(95-62-29-59-92-80-51-39-74(40-52-80)86-68-71-33-45-77(46-34-71)89-56-26-23-20-17-14-11-8-5-2)66-84(65-82)96-63-30-60-93-81-53-41-75(42-54-81)87-69-72-35-47-78(48-36-72)90-57-27-24-21-18-15-12-9-6-3/h31-54,64-69H,4-30,55-63H2,1-3H3/b85-67+,86-68+,87-69+.
What are the key properties of N-[4-[3-[3,5-bis[3-[4-[(4-decoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-decoxyphenyl)methanimine?
N-[4-[3-[3,5-bis[3-[4-[(4-decoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-decoxyphenyl)methanimine has a molecular weight of 1306.82 g/mol, XLogP of 23.04, 54 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-decoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-decoxyphenyl)methanimine is sourced from PubChem (CID 102194525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).