1-[3,4-di(undecoxy)phenyl]-N-[4-[12-[4-[[3,4-di(undecoxy)phenyl]methylideneamino]phenoxy]dodecoxy]phenyl]methanimine

C82H132N2O6 — CID 100962289

IUPAC1-[3,4-di(undecoxy)phenyl]-N-[4-[12-[4-[[3,4-di(undecoxy)phenyl]methylideneamino]phenoxy]dodecoxy]phenyl]methanimine
SMILESCCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCCCCCCCCCCOc3ccc(/N=C/c4ccc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c4)cc3)cc2)cc1OCCCCCCCCCCC
InChIInChI=1S/C82H132N2O6/c1-5-9-13-17-21-27-35-41-47-65-87-79-61-51-73(69-81(79)89-67-49-43-37-29-23-19-15-11-7-3)71-83-75-53-57-77(58-54-75)85-63-45-39-33-31-25-26-32-34-40-46-64-86-78-59-55-76(56-60-78)84-72-74-52-62-80(88-66-48-42-36-28-22-18-14-10-6-2)82(70-74)90-68-50-44-38-30-24-20-16-12-8-4/h51-62,69-72H,5-50,63-68H2,1-4H3/b83-71+,84-72+
InChIKeyLFNIXEFBQRHYLK-XKPUTXIDSA-N
MW1241.97 g/mol
LogP26.18
Rot. Bonds63

About 1-[3,4-di(undecoxy)phenyl]-N-[4-[12-[4-[[3,4-di(undecoxy)phenyl]methylideneamino]phenoxy]dodecoxy]phenyl]methanimine

1-[3,4-di(undecoxy)phenyl]-N-[4-[12-[4-[[3,4-di(undecoxy)phenyl]methylideneamino]phenoxy]dodecoxy]phenyl]methanimine (PubChem CID 100962289) has the molecular formula C82H132N2O6 and a molecular weight of 1241.97 g/mol. Its IUPAC name is 1-[3,4-di(undecoxy)phenyl]-N-[4-[12-[4-[[3,4-di(undecoxy)phenyl]methylideneamino]phenoxy]dodecoxy]phenyl]methanimine.

Molecular Properties

Compound Name1-[3,4-di(undecoxy)phenyl]-N-[4-[12-[4-[[3,4-di(undecoxy)phenyl]methylideneamino]phenoxy]dodecoxy]phenyl]methanimine
PubChem CID100962289
Molecular FormulaC82H132N2O6
Molecular Weight1241.97 g/mol
Exact Mass1241.01
IUPAC Name1-[3,4-di(undecoxy)phenyl]-N-[4-[12-[4-[[3,4-di(undecoxy)phenyl]methylideneamino]phenoxy]dodecoxy]phenyl]methanimine
SMILESCCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCCCCCCCCCCOc3ccc(/N=C/c4ccc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c4)cc3)cc2)cc1OCCCCCCCCCCC
InChIInChI=1S/C82H132N2O6/c1-5-9-13-17-21-27-35-41-47-65-87-79-61-51-73(69-81(79)89-67-49-43-37-29-23-19-15-11-7-3)71-83-75-53-57-77(58-54-75)85-63-45-39-33-31-25-26-32-34-40-46-64-86-78-59-55-76(56-60-78)84-72-74-52-62-80(88-66-48-42-36-28-22-18-14-10-6-2)82(70-74)90-68-50-44-38-30-24-20-16-12-8-4/h51-62,69-72H,5-50,63-68H2,1-4H3/b83-71+,84-72+
InChIKeyLFNIXEFBQRHYLK-XKPUTXIDSA-N
XLogP26.18
TPSA80.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds63
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001241.97
LogP ≤ 526.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxy-4-octoxyphenyl)-N-[4-[(3-methoxy-4-octoxyphenyl)methylideneamino]phenyl]methanimine
CID 102253343
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
1-(4-ethoxyphenyl)-N-(4-hexadecoxyphenyl)methanimine
CID 102390426
[2-(4-decoxybenzoyl)oxy-4-[(4-decoxyphenyl)iminomethyl]phenyl] 4-decoxybenzoate
CID 101016526
N-(4-hexoxyphenyl)-1-(4-methoxyphenyl)methanimine
CID 86094874
1-(4-ethoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 71354191
N-(4-ethylphenyl)-1-(4-hexadecoxyphenyl)methanimine
CID 2753474
1-(4-decoxyphenyl)-N-(4-ethenylphenyl)methanimine
CID 59991212
4-[(4-dodecoxyphenyl)methylideneamino]phenol
CID 18443748
1-(4-methoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 102149823
1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine
CID 101084662
1-(4-hexoxyphenyl)-N-(4-nonylphenyl)methanimine
CID 2753464

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-di(undecoxy)phenyl]-N-[4-[12-[4-[[3,4-di(undecoxy)phenyl]methylideneamino]phenoxy]dodecoxy]phenyl]methanimine?
The IUPAC name of 1-[3,4-di(undecoxy)phenyl]-N-[4-[12-[4-[[3,4-di(undecoxy)phenyl]methylideneamino]phenoxy]dodecoxy]phenyl]methanimine (CID 100962289) is 1-[3,4-di(undecoxy)phenyl]-N-[4-[12-[4-[[3,4-di(undecoxy)phenyl]methylideneamino]phenoxy]dodecoxy]phenyl]methanimine.
What is the SMILES notation for 1-[3,4-di(undecoxy)phenyl]-N-[4-[12-[4-[[3,4-di(undecoxy)phenyl]methylideneamino]phenoxy]dodecoxy]phenyl]methanimine?
The canonical SMILES for 1-[3,4-di(undecoxy)phenyl]-N-[4-[12-[4-[[3,4-di(undecoxy)phenyl]methylideneamino]phenoxy]dodecoxy]phenyl]methanimine is CCCCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCCCCCCCCCCOc3ccc(/N=C/c4ccc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c4)cc3)cc2)cc1OCCCCCCCCCCC.
What is the InChIKey of 1-[3,4-di(undecoxy)phenyl]-N-[4-[12-[4-[[3,4-di(undecoxy)phenyl]methylideneamino]phenoxy]dodecoxy]phenyl]methanimine?
The InChIKey is LFNIXEFBQRHYLK-XKPUTXIDSA-N. The full InChI is InChI=1S/C82H132N2O6/c1-5-9-13-17-21-27-35-41-47-65-87-79-61-51-73(69-81(79)89-67-49-43-37-29-23-19-15-11-7-3)71-83-75-53-57-77(58-54-75)85-63-45-39-33-31-25-26-32-34-40-46-64-86-78-59-55-76(56-60-78)84-72-74-52-62-80(88-66-48-42-36-28-22-18-14-10-6-2)82(70-74)90-68-50-44-38-30-24-20-16-12-8-4/h51-62,69-72H,5-50,63-68H2,1-4H3/b83-71+,84-72+.
What are the key properties of 1-[3,4-di(undecoxy)phenyl]-N-[4-[12-[4-[[3,4-di(undecoxy)phenyl]methylideneamino]phenoxy]dodecoxy]phenyl]methanimine?
1-[3,4-di(undecoxy)phenyl]-N-[4-[12-[4-[[3,4-di(undecoxy)phenyl]methylideneamino]phenoxy]dodecoxy]phenyl]methanimine has a molecular weight of 1241.97 g/mol, XLogP of 26.18, 63 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-di(undecoxy)phenyl]-N-[4-[12-[4-[[3,4-di(undecoxy)phenyl]methylideneamino]phenoxy]dodecoxy]phenyl]methanimine is sourced from PubChem (CID 100962289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).