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

C96H135N3O9 — CID 102194528

IUPACN-[4-[3-[3,5-bis[3-[4-[(4-tetradecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-tetradecoxyphenyl)methanimine
SMILESCCCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCOc3cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C96H135N3O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-67-100-88-55-43-82(44-56-88)79-97-85-49-61-91(62-50-85)103-70-40-73-106-94-76-95(107-74-41-71-104-92-63-51-86(52-64-92)98-80-83-45-57-89(58-46-83)101-68-38-35-32-29-26-23-20-17-14-11-8-5-2)78-96(77-94)108-75-42-72-105-93-65-53-87(54-66-93)99-81-84-47-59-90(60-48-84)102-69-39-36-33-30-27-24-21-18-15-12-9-6-3/h43-66,76-81H,4-42,67-75H2,1-3H3/b97-79+,98-80+,99-81+
InChIKeyQHRFBOWVKARNLF-WQPQPCKPSA-N
MW1475.15 g/mol
LogP27.72
Rot. Bonds66

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

N-[4-[3-[3,5-bis[3-[4-[(4-tetradecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-tetradecoxyphenyl)methanimine (PubChem CID 102194528) has the molecular formula C96H135N3O9 and a molecular weight of 1475.15 g/mol. Its IUPAC name is N-[4-[3-[3,5-bis[3-[4-[(4-tetradecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-tetradecoxyphenyl)methanimine.

Molecular Properties

Compound NameN-[4-[3-[3,5-bis[3-[4-[(4-tetradecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-tetradecoxyphenyl)methanimine
PubChem CID102194528
Molecular FormulaC96H135N3O9
Molecular Weight1475.15 g/mol
Exact Mass1474.02
IUPAC NameN-[4-[3-[3,5-bis[3-[4-[(4-tetradecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-tetradecoxyphenyl)methanimine
SMILESCCCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCOc3cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C96H135N3O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-67-100-88-55-43-82(44-56-88)79-97-85-49-61-91(62-50-85)103-70-40-73-106-94-76-95(107-74-41-71-104-92-63-51-86(52-64-92)98-80-83-45-57-89(58-46-83)101-68-38-35-32-29-26-23-20-17-14-11-8-5-2)78-96(77-94)108-75-42-72-105-93-65-53-87(54-66-93)99-81-84-47-59-90(60-48-84)102-69-39-36-33-30-27-24-21-18-15-12-9-6-3/h43-66,76-81H,4-42,67-75H2,1-3H3/b97-79+,98-80+,99-81+
InChIKeyQHRFBOWVKARNLF-WQPQPCKPSA-N
XLogP27.72
TPSA120.15 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds66
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001475.15
LogP ≤ 527.72
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-tetradecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-tetradecoxyphenyl)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-tetradecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-tetradecoxyphenyl)methanimine?
The IUPAC name of N-[4-[3-[3,5-bis[3-[4-[(4-tetradecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-tetradecoxyphenyl)methanimine (CID 102194528) is N-[4-[3-[3,5-bis[3-[4-[(4-tetradecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-tetradecoxyphenyl)methanimine.
What is the SMILES notation for N-[4-[3-[3,5-bis[3-[4-[(4-tetradecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-tetradecoxyphenyl)methanimine?
The canonical SMILES for N-[4-[3-[3,5-bis[3-[4-[(4-tetradecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-tetradecoxyphenyl)methanimine is CCCCCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCOc3cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCCCCCCCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of N-[4-[3-[3,5-bis[3-[4-[(4-tetradecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-tetradecoxyphenyl)methanimine?
The InChIKey is QHRFBOWVKARNLF-WQPQPCKPSA-N. The full InChI is InChI=1S/C96H135N3O9/c1-4-7-10-13-16-19-22-25-28-31-34-37-67-100-88-55-43-82(44-56-88)79-97-85-49-61-91(62-50-85)103-70-40-73-106-94-76-95(107-74-41-71-104-92-63-51-86(52-64-92)98-80-83-45-57-89(58-46-83)101-68-38-35-32-29-26-23-20-17-14-11-8-5-2)78-96(77-94)108-75-42-72-105-93-65-53-87(54-66-93)99-81-84-47-59-90(60-48-84)102-69-39-36-33-30-27-24-21-18-15-12-9-6-3/h43-66,76-81H,4-42,67-75H2,1-3H3/b97-79+,98-80+,99-81+.
What are the key properties of N-[4-[3-[3,5-bis[3-[4-[(4-tetradecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-tetradecoxyphenyl)methanimine?
N-[4-[3-[3,5-bis[3-[4-[(4-tetradecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-tetradecoxyphenyl)methanimine has a molecular weight of 1475.15 g/mol, XLogP of 27.72, 66 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-tetradecoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-tetradecoxyphenyl)methanimine is sourced from PubChem (CID 102194528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).