N-phenyl-1-(3,4,5-trihexoxyphenyl)methanimine

C31H47NO3 — CID 102392596

IUPACN-phenyl-1-(3,4,5-trihexoxyphenyl)methanimine
SMILESCCCCCCOc1cc(/C=N/c2ccccc2)cc(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C31H47NO3/c1-4-7-10-16-21-33-29-24-27(26-32-28-19-14-13-15-20-28)25-30(34-22-17-11-8-5-2)31(29)35-23-18-12-9-6-3/h13-15,19-20,24-26H,4-12,16-18,21-23H2,1-3H3/b32-26+
InChIKeyRTRXQCJXXHTTPM-HMZBKAONSA-N
MW481.72 g/mol
LogP9.31
Rot. Bonds20

About N-phenyl-1-(3,4,5-trihexoxyphenyl)methanimine

N-phenyl-1-(3,4,5-trihexoxyphenyl)methanimine (PubChem CID 102392596) has the molecular formula C31H47NO3 and a molecular weight of 481.72 g/mol. Its IUPAC name is N-phenyl-1-(3,4,5-trihexoxyphenyl)methanimine.

Molecular Properties

Compound NameN-phenyl-1-(3,4,5-trihexoxyphenyl)methanimine
PubChem CID102392596
Molecular FormulaC31H47NO3
Molecular Weight481.72 g/mol
Exact Mass481.36
IUPAC NameN-phenyl-1-(3,4,5-trihexoxyphenyl)methanimine
SMILESCCCCCCOc1cc(/C=N/c2ccccc2)cc(OCCCCCC)c1OCCCCCC
InChIInChI=1S/C31H47NO3/c1-4-7-10-16-21-33-29-24-27(26-32-28-19-14-13-15-20-28)25-30(34-22-17-11-8-5-2)31(29)35-23-18-12-9-6-3/h13-15,19-20,24-26H,4-12,16-18,21-23H2,1-3H3/b32-26+
InChIKeyRTRXQCJXXHTTPM-HMZBKAONSA-N
XLogP9.31
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 59.31
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

2-[(3,4,5-tridodecoxyphenyl)iminomethyl]phenol
CID 136820001
1-(3-methoxy-4-octoxyphenyl)-N-[4-[(3-methoxy-4-octoxyphenyl)methylideneamino]phenyl]methanimine
CID 102253343
1-(4-methyl-2,5-dipentoxyphenyl)-N-phenylmethanimine
CID 102439863
1-[3,4-di(undecoxy)phenyl]-N-[4-[12-[4-[[3,4-di(undecoxy)phenyl]methylideneamino]phenoxy]dodecoxy]phenyl]methanimine
CID 100962289
3,4,5-trihexoxybenzaldehyde
CID 15316903
5-ethenyl-1,2,3-trihexoxybenzene
CID 132596911
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
1-(3-ethoxy-5-iodo-4-propoxyphenyl)-N-(4-phenoxyphenyl)methanimine
CID 126223775
5-[(E)-2-(3,4,5-trihexoxyphenyl)ethenyl]benzene-1,3-diol
CID 10815635
N-[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]-1-[5-[[4-[5-(3,4,5-tris-decoxyphenyl)-1,3,4-thiadiazol-2-yl]phenyl]iminomethyl]thiophen-2-yl]methanimine
CID 132515621

Frequently Asked Questions

What is the IUPAC name of N-phenyl-1-(3,4,5-trihexoxyphenyl)methanimine?
The IUPAC name of N-phenyl-1-(3,4,5-trihexoxyphenyl)methanimine (CID 102392596) is N-phenyl-1-(3,4,5-trihexoxyphenyl)methanimine.
What is the SMILES notation for N-phenyl-1-(3,4,5-trihexoxyphenyl)methanimine?
The canonical SMILES for N-phenyl-1-(3,4,5-trihexoxyphenyl)methanimine is CCCCCCOc1cc(/C=N/c2ccccc2)cc(OCCCCCC)c1OCCCCCC.
What is the InChIKey of N-phenyl-1-(3,4,5-trihexoxyphenyl)methanimine?
The InChIKey is RTRXQCJXXHTTPM-HMZBKAONSA-N. The full InChI is InChI=1S/C31H47NO3/c1-4-7-10-16-21-33-29-24-27(26-32-28-19-14-13-15-20-28)25-30(34-22-17-11-8-5-2)31(29)35-23-18-12-9-6-3/h13-15,19-20,24-26H,4-12,16-18,21-23H2,1-3H3/b32-26+.
What are the key properties of N-phenyl-1-(3,4,5-trihexoxyphenyl)methanimine?
N-phenyl-1-(3,4,5-trihexoxyphenyl)methanimine has a molecular weight of 481.72 g/mol, XLogP of 9.31, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-1-(3,4,5-trihexoxyphenyl)methanimine is sourced from PubChem (CID 102392596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).