1-(4-heptoxyphenyl)-N-[4-[(4-heptoxyphenyl)methylideneamino]phenyl]methanimine

C34H44N2O2 — CID 635718

IUPAC1-(4-heptoxyphenyl)-N-[4-[(4-heptoxyphenyl)methylideneamino]phenyl]methanimine
SMILESCCCCCCCOc1ccc(/C=N/c2ccc(/N=C/c3ccc(OCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C34H44N2O2/c1-3-5-7-9-11-25-37-33-21-13-29(14-22-33)27-35-31-17-19-32(20-18-31)36-28-30-15-23-34(24-16-30)38-26-12-10-8-6-4-2/h13-24,27-28H,3-12,25-26H2,1-2H3/b35-27+,36-28+
InChIKeyFSYMJESEMBZVIC-JEVCVBCSSA-N
MW512.74 g/mol
LogP9.89
Rot. Bonds18

About 1-(4-heptoxyphenyl)-N-[4-[(4-heptoxyphenyl)methylideneamino]phenyl]methanimine

1-(4-heptoxyphenyl)-N-[4-[(4-heptoxyphenyl)methylideneamino]phenyl]methanimine (PubChem CID 635718) has the molecular formula C34H44N2O2 and a molecular weight of 512.74 g/mol. Its IUPAC name is 1-(4-heptoxyphenyl)-N-[4-[(4-heptoxyphenyl)methylideneamino]phenyl]methanimine.

Molecular Properties

Compound Name1-(4-heptoxyphenyl)-N-[4-[(4-heptoxyphenyl)methylideneamino]phenyl]methanimine
PubChem CID635718
Molecular FormulaC34H44N2O2
Molecular Weight512.74 g/mol
Exact Mass512.34
IUPAC Name1-(4-heptoxyphenyl)-N-[4-[(4-heptoxyphenyl)methylideneamino]phenyl]methanimine
SMILESCCCCCCCOc1ccc(/C=N/c2ccc(/N=C/c3ccc(OCCCCCCC)cc3)cc2)cc1
InChIInChI=1S/C34H44N2O2/c1-3-5-7-9-11-25-37-33-21-13-29(14-22-33)27-35-31-17-19-32(20-18-31)36-28-30-15-23-34(24-16-30)38-26-12-10-8-6-4-2/h13-24,27-28H,3-12,25-26H2,1-2H3/b35-27+,36-28+
InChIKeyFSYMJESEMBZVIC-JEVCVBCSSA-N
XLogP9.89
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.74
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(4-heptoxyphenyl)-N-[4-[(4-heptoxyphenyl)methylideneamino]phenyl]methanimine?
The IUPAC name of 1-(4-heptoxyphenyl)-N-[4-[(4-heptoxyphenyl)methylideneamino]phenyl]methanimine (CID 635718) is 1-(4-heptoxyphenyl)-N-[4-[(4-heptoxyphenyl)methylideneamino]phenyl]methanimine.
What is the SMILES notation for 1-(4-heptoxyphenyl)-N-[4-[(4-heptoxyphenyl)methylideneamino]phenyl]methanimine?
The canonical SMILES for 1-(4-heptoxyphenyl)-N-[4-[(4-heptoxyphenyl)methylideneamino]phenyl]methanimine is CCCCCCCOc1ccc(/C=N/c2ccc(/N=C/c3ccc(OCCCCCCC)cc3)cc2)cc1.
What is the InChIKey of 1-(4-heptoxyphenyl)-N-[4-[(4-heptoxyphenyl)methylideneamino]phenyl]methanimine?
The InChIKey is FSYMJESEMBZVIC-JEVCVBCSSA-N. The full InChI is InChI=1S/C34H44N2O2/c1-3-5-7-9-11-25-37-33-21-13-29(14-22-33)27-35-31-17-19-32(20-18-31)36-28-30-15-23-34(24-16-30)38-26-12-10-8-6-4-2/h13-24,27-28H,3-12,25-26H2,1-2H3/b35-27+,36-28+.
What are the key properties of 1-(4-heptoxyphenyl)-N-[4-[(4-heptoxyphenyl)methylideneamino]phenyl]methanimine?
1-(4-heptoxyphenyl)-N-[4-[(4-heptoxyphenyl)methylideneamino]phenyl]methanimine has a molecular weight of 512.74 g/mol, XLogP of 9.89, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptoxyphenyl)-N-[4-[(4-heptoxyphenyl)methylideneamino]phenyl]methanimine is sourced from PubChem (CID 635718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).