1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine

C44H56N2O2 — CID 101084662

IUPAC1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine
SMILESCCCCCOc1ccc(/C=N/c2ccc(CCCCCCCCc3ccc(/N=C/c4ccc(OCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H56N2O2/c1-3-5-13-33-47-43-29-21-39(22-30-43)35-45-41-25-17-37(18-26-41)15-11-9-7-8-10-12-16-38-19-27-42(28-20-38)46-36-40-23-31-44(32-24-40)48-34-14-6-4-2/h17-32,35-36H,3-16,33-34H2,1-2H3/b45-35+,46-36+
InChIKeyMTJHJARCHNYEAE-HZOSDRPUSA-N
MW644.94 g/mol
LogP12.45
Rot. Bonds23

About 1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine

1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine (PubChem CID 101084662) has the molecular formula C44H56N2O2 and a molecular weight of 644.94 g/mol. Its IUPAC name is 1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine.

Molecular Properties

Compound Name1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine
PubChem CID101084662
Molecular FormulaC44H56N2O2
Molecular Weight644.94 g/mol
Exact Mass644.43
IUPAC Name1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine
SMILESCCCCCOc1ccc(/C=N/c2ccc(CCCCCCCCc3ccc(/N=C/c4ccc(OCCCCC)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H56N2O2/c1-3-5-13-33-47-43-29-21-39(22-30-43)35-45-41-25-17-37(18-26-41)15-11-9-7-8-10-12-16-38-19-27-42(28-20-38)46-36-40-23-31-44(32-24-40)48-34-14-6-4-2/h17-32,35-36H,3-16,33-34H2,1-2H3/b45-35+,46-36+
InChIKeyMTJHJARCHNYEAE-HZOSDRPUSA-N
XLogP12.45
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.94
LogP ≤ 512.45
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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Related Compounds

N-(4-decylphenyl)-1-(4-pentadecoxyphenyl)methanimine
CID 101243686
1-(4-hexoxyphenyl)-N-(4-nonylphenyl)methanimine
CID 2753464
1-(4-ethoxyphenyl)-N-(4-hexylphenyl)methanimine
CID 4065401
1-(4-ethoxyphenyl)-N-(4-hexadecylphenyl)methanimine
CID 86093718
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
N-(4-ethylphenyl)-1-(4-hexadecoxyphenyl)methanimine
CID 2753474
4-[4-[9-[4-[(4-hexylphenyl)iminomethyl]phenoxy]nonoxy]phenyl]benzonitrile
CID 102120024
1-(4-hexylphenyl)-N-[4-[(4-hexylphenyl)methylideneamino]phenyl]methanimine
CID 71385175
1-(4-ethoxyphenyl)-N-(4-hexadecoxyphenyl)methanimine
CID 102390426
N-(4-hexoxyphenyl)-1-(4-methoxyphenyl)methanimine
CID 86094874
1-(4-ethoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 71354191
1-(4-decoxyphenyl)-N-(4-ethenylphenyl)methanimine
CID 59991212

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine?
The IUPAC name of 1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine (CID 101084662) is 1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine.
What is the SMILES notation for 1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine?
The canonical SMILES for 1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine is CCCCCOc1ccc(/C=N/c2ccc(CCCCCCCCc3ccc(/N=C/c4ccc(OCCCCC)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine?
The InChIKey is MTJHJARCHNYEAE-HZOSDRPUSA-N. The full InChI is InChI=1S/C44H56N2O2/c1-3-5-13-33-47-43-29-21-39(22-30-43)35-45-41-25-17-37(18-26-41)15-11-9-7-8-10-12-16-38-19-27-42(28-20-38)46-36-40-23-31-44(32-24-40)48-34-14-6-4-2/h17-32,35-36H,3-16,33-34H2,1-2H3/b45-35+,46-36+.
What are the key properties of 1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine?
1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine has a molecular weight of 644.94 g/mol, XLogP of 12.45, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentoxyphenyl)-N-[4-[8-[4-[(4-pentoxyphenyl)methylideneamino]phenyl]octyl]phenyl]methanimine is sourced from PubChem (CID 101084662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).