N-(3,4-dihexadecoxyphenyl)-1-(1H-imidazol-5-yl)methanimine

C42H73N3O2 — CID 136859598

IUPACN-(3,4-dihexadecoxyphenyl)-1-(1H-imidazol-5-yl)methanimine
SMILESCCCCCCCCCCCCCCCCOc1ccc(/N=C/c2cnc[nH]2)cc1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H73N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-46-41-32-31-39(44-37-40-36-43-38-45-40)35-42(41)47-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-38H,3-30,33-34H2,1-2H3,(H,43,45)/b44-37+
InChIKeyZWJCFQMXTBTTRN-QDIWCCNHSA-N
MW652.07 g/mol
LogP13.88
Rot. Bonds34

About N-(3,4-dihexadecoxyphenyl)-1-(1H-imidazol-5-yl)methanimine

N-(3,4-dihexadecoxyphenyl)-1-(1H-imidazol-5-yl)methanimine (PubChem CID 136859598) has the molecular formula C42H73N3O2 and a molecular weight of 652.07 g/mol. Its IUPAC name is N-(3,4-dihexadecoxyphenyl)-1-(1H-imidazol-5-yl)methanimine.

Molecular Properties

Compound NameN-(3,4-dihexadecoxyphenyl)-1-(1H-imidazol-5-yl)methanimine
PubChem CID136859598
Molecular FormulaC42H73N3O2
Molecular Weight652.07 g/mol
Exact Mass651.57
IUPAC NameN-(3,4-dihexadecoxyphenyl)-1-(1H-imidazol-5-yl)methanimine
SMILESCCCCCCCCCCCCCCCCOc1ccc(/N=C/c2cnc[nH]2)cc1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H73N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-46-41-32-31-39(44-37-40-36-43-38-45-40)35-42(41)47-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-38H,3-30,33-34H2,1-2H3,(H,43,45)/b44-37+
InChIKeyZWJCFQMXTBTTRN-QDIWCCNHSA-N
XLogP13.88
TPSA59.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.07
LogP ≤ 513.88
H-Bond Donors ≤ 51
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-[3,4-di(tetradecoxy)phenyl]-1-(1H-imidazol-5-yl)methanimine
CID 136859599
N-(3,4-dihexoxyphenyl)-1-(1H-imidazol-5-yl)methanimine
CID 136859596
1-(1H-imidazol-5-yl)-N-[4-(1H-imidazol-5-ylmethylideneamino)phenyl]methanimine
CID 137270215
1-[3,4-di(undecoxy)phenyl]-N-[4-[12-[4-[[3,4-di(undecoxy)phenyl]methylideneamino]phenoxy]dodecoxy]phenyl]methanimine
CID 100962289
5-decoxy-2-[(3,4-didecoxyphenyl)iminomethyl]phenol
CID 136801601
1-(3-methoxy-4-octoxyphenyl)-N-[4-[(3-methoxy-4-octoxyphenyl)methylideneamino]phenyl]methanimine
CID 102253343
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
4-(chloromethyl)-1,2-dioctoxybenzene
CID 86084009
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
1-(1H-imidazol-5-yl)-N-propylmethanimine
CID 135966105
3,4-di(tetradecoxy)benzaldehyde
CID 23127451

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihexadecoxyphenyl)-1-(1H-imidazol-5-yl)methanimine?
The IUPAC name of N-(3,4-dihexadecoxyphenyl)-1-(1H-imidazol-5-yl)methanimine (CID 136859598) is N-(3,4-dihexadecoxyphenyl)-1-(1H-imidazol-5-yl)methanimine.
What is the SMILES notation for N-(3,4-dihexadecoxyphenyl)-1-(1H-imidazol-5-yl)methanimine?
The canonical SMILES for N-(3,4-dihexadecoxyphenyl)-1-(1H-imidazol-5-yl)methanimine is CCCCCCCCCCCCCCCCOc1ccc(/N=C/c2cnc[nH]2)cc1OCCCCCCCCCCCCCCCC.
What is the InChIKey of N-(3,4-dihexadecoxyphenyl)-1-(1H-imidazol-5-yl)methanimine?
The InChIKey is ZWJCFQMXTBTTRN-QDIWCCNHSA-N. The full InChI is InChI=1S/C42H73N3O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-46-41-32-31-39(44-37-40-36-43-38-45-40)35-42(41)47-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-38H,3-30,33-34H2,1-2H3,(H,43,45)/b44-37+.
What are the key properties of N-(3,4-dihexadecoxyphenyl)-1-(1H-imidazol-5-yl)methanimine?
N-(3,4-dihexadecoxyphenyl)-1-(1H-imidazol-5-yl)methanimine has a molecular weight of 652.07 g/mol, XLogP of 13.88, 34 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihexadecoxyphenyl)-1-(1H-imidazol-5-yl)methanimine is sourced from PubChem (CID 136859598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).