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

C78H99N3O9 — CID 102194523

IUPACN-[4-[3-[3,5-bis[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octoxyphenyl)methanimine
SMILESCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCOc3cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCC)cc5)cc4)cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C78H99N3O9/c1-4-7-10-13-16-19-49-82-70-37-25-64(26-38-70)61-79-67-31-43-73(44-32-67)85-52-22-55-88-76-58-77(89-56-23-53-86-74-45-33-68(34-46-74)80-62-65-27-39-71(40-28-65)83-50-20-17-14-11-8-5-2)60-78(59-76)90-57-24-54-87-75-47-35-69(36-48-75)81-63-66-29-41-72(42-30-66)84-51-21-18-15-12-9-6-3/h25-48,58-63H,4-24,49-57H2,1-3H3/b79-61+,80-62+,81-63+
InChIKeyJJJISPLJMHCEPH-KADFQPNISA-N
MW1222.66 g/mol
LogP20.70
Rot. Bonds48

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

N-[4-[3-[3,5-bis[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octoxyphenyl)methanimine (PubChem CID 102194523) has the molecular formula C78H99N3O9 and a molecular weight of 1222.66 g/mol. Its IUPAC name is N-[4-[3-[3,5-bis[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octoxyphenyl)methanimine.

Molecular Properties

Compound NameN-[4-[3-[3,5-bis[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octoxyphenyl)methanimine
PubChem CID102194523
Molecular FormulaC78H99N3O9
Molecular Weight1222.66 g/mol
Exact Mass1221.74
IUPAC NameN-[4-[3-[3,5-bis[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octoxyphenyl)methanimine
SMILESCCCCCCCCOc1ccc(/C=N/c2ccc(OCCCOc3cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCC)cc5)cc4)cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCC)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C78H99N3O9/c1-4-7-10-13-16-19-49-82-70-37-25-64(26-38-70)61-79-67-31-43-73(44-32-67)85-52-22-55-88-76-58-77(89-56-23-53-86-74-45-33-68(34-46-74)80-62-65-27-39-71(40-28-65)83-50-20-17-14-11-8-5-2)60-78(59-76)90-57-24-54-87-75-47-35-69(36-48-75)81-63-66-29-41-72(42-30-66)84-51-21-18-15-12-9-6-3/h25-48,58-63H,4-24,49-57H2,1-3H3/b79-61+,80-62+,81-63+
InChIKeyJJJISPLJMHCEPH-KADFQPNISA-N
XLogP20.70
TPSA120.15 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds48
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001222.66
LogP ≤ 520.70
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3,5-bis[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octoxyphenyl)methanimine?
The IUPAC name of N-[4-[3-[3,5-bis[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octoxyphenyl)methanimine (CID 102194523) is N-[4-[3-[3,5-bis[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octoxyphenyl)methanimine.
What is the SMILES notation for N-[4-[3-[3,5-bis[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octoxyphenyl)methanimine?
The canonical SMILES for N-[4-[3-[3,5-bis[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octoxyphenyl)methanimine is CCCCCCCCOc1ccc(/C=N/c2ccc(OCCCOc3cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCC)cc5)cc4)cc(OCCCOc4ccc(/N=C/c5ccc(OCCCCCCCC)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of N-[4-[3-[3,5-bis[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octoxyphenyl)methanimine?
The InChIKey is JJJISPLJMHCEPH-KADFQPNISA-N. The full InChI is InChI=1S/C78H99N3O9/c1-4-7-10-13-16-19-49-82-70-37-25-64(26-38-70)61-79-67-31-43-73(44-32-67)85-52-22-55-88-76-58-77(89-56-23-53-86-74-45-33-68(34-46-74)80-62-65-27-39-71(40-28-65)83-50-20-17-14-11-8-5-2)60-78(59-76)90-57-24-54-87-75-47-35-69(36-48-75)81-63-66-29-41-72(42-30-66)84-51-21-18-15-12-9-6-3/h25-48,58-63H,4-24,49-57H2,1-3H3/b79-61+,80-62+,81-63+.
What are the key properties of N-[4-[3-[3,5-bis[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octoxyphenyl)methanimine?
N-[4-[3-[3,5-bis[3-[4-[(4-octoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octoxyphenyl)methanimine has a molecular weight of 1222.66 g/mol, XLogP of 20.70, 48 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-octoxyphenyl)methylideneamino]phenoxy]propoxy]phenoxy]propoxy]phenyl]-1-(4-octoxyphenyl)methanimine is sourced from PubChem (CID 102194523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).