1-(4,5-diethoxythiophen-2-yl)-N-[[2,3,4-tri(pentadecyl)phenyl]methyl]methanimine

C61H109NO2S — CID 177254397

IUPAC1-(4,5-diethoxythiophen-2-yl)-N-[[2,3,4-tri(pentadecyl)phenyl]methyl]methanimine
SMILESCCCCCCCCCCCCCCCc1ccc(C/N=C/c2cc(OCC)c(OCC)s2)c(CCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCC
InChIInChI=1S/C61H109NO2S/c1-6-11-14-17-20-23-26-29-32-35-38-41-44-47-55-50-51-56(53-62-54-57-52-60(63-9-4)61(65-57)64-10-5)59(49-46-43-40-37-34-31-28-25-22-19-16-13-8-3)58(55)48-45-42-39-36-33-30-27-24-21-18-15-12-7-2/h50-52,54H,6-49,53H2,1-5H3/b62-54+
InChIKeyZSOPRBGXCRIXLB-SPTDYZATSA-N
MW920.61 g/mol
LogP21.07
Rot. Bonds49

About 1-(4,5-diethoxythiophen-2-yl)-N-[[2,3,4-tri(pentadecyl)phenyl]methyl]methanimine

1-(4,5-diethoxythiophen-2-yl)-N-[[2,3,4-tri(pentadecyl)phenyl]methyl]methanimine (PubChem CID 177254397) has the molecular formula C61H109NO2S and a molecular weight of 920.61 g/mol. Its IUPAC name is 1-(4,5-diethoxythiophen-2-yl)-N-[[2,3,4-tri(pentadecyl)phenyl]methyl]methanimine.

Molecular Properties

Compound Name1-(4,5-diethoxythiophen-2-yl)-N-[[2,3,4-tri(pentadecyl)phenyl]methyl]methanimine
PubChem CID177254397
Molecular FormulaC61H109NO2S
Molecular Weight920.61 g/mol
Exact Mass919.82
IUPAC Name1-(4,5-diethoxythiophen-2-yl)-N-[[2,3,4-tri(pentadecyl)phenyl]methyl]methanimine
SMILESCCCCCCCCCCCCCCCc1ccc(C/N=C/c2cc(OCC)c(OCC)s2)c(CCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCC
InChIInChI=1S/C61H109NO2S/c1-6-11-14-17-20-23-26-29-32-35-38-41-44-47-55-50-51-56(53-62-54-57-52-60(63-9-4)61(65-57)64-10-5)59(49-46-43-40-37-34-31-28-25-22-19-16-13-8-3)58(55)48-45-42-39-36-33-30-27-24-21-18-15-12-7-2/h50-52,54H,6-49,53H2,1-5H3/b62-54+
InChIKeyZSOPRBGXCRIXLB-SPTDYZATSA-N
XLogP21.07
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds49
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.61
LogP ≤ 521.07
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

1-(4,5-diethoxythiophen-3-yl)-N-[[2,3,4-tri(pentadecyl)phenyl]methyl]methanimine
CID 177254444
[4-[[2,3,4-tri(pentacosyl)phenyl]methyliminomethyl]furan-3-yl]methanol
CID 177254425
(2,3-dihexyl-6-nonylphenyl)methanamine
CID 161402444
3,4,9,10-tetradodecylpicene
CID 58426518
1-decyl-2-ethoxybenzene
CID 175243335
1,2,3,4-tetrabutylbenzene
CID 11220391
3,4-diheptyl-2-hexylphenol
CID 66866250
[2,3,4-tri(nonyl)phenyl]phosphane
CID 22289981
1-iodo-2,3,4-tri(nonyl)benzene
CID 70513749
azane;1-(chloromethyl)-2,3,4-trioctadecylbenzene
CID 87573745
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-diethoxythiophen-2-yl)-N-[[2,3,4-tri(pentadecyl)phenyl]methyl]methanimine?
The IUPAC name of 1-(4,5-diethoxythiophen-2-yl)-N-[[2,3,4-tri(pentadecyl)phenyl]methyl]methanimine (CID 177254397) is 1-(4,5-diethoxythiophen-2-yl)-N-[[2,3,4-tri(pentadecyl)phenyl]methyl]methanimine.
What is the SMILES notation for 1-(4,5-diethoxythiophen-2-yl)-N-[[2,3,4-tri(pentadecyl)phenyl]methyl]methanimine?
The canonical SMILES for 1-(4,5-diethoxythiophen-2-yl)-N-[[2,3,4-tri(pentadecyl)phenyl]methyl]methanimine is CCCCCCCCCCCCCCCc1ccc(C/N=C/c2cc(OCC)c(OCC)s2)c(CCCCCCCCCCCCCCC)c1CCCCCCCCCCCCCCC.
What is the InChIKey of 1-(4,5-diethoxythiophen-2-yl)-N-[[2,3,4-tri(pentadecyl)phenyl]methyl]methanimine?
The InChIKey is ZSOPRBGXCRIXLB-SPTDYZATSA-N. The full InChI is InChI=1S/C61H109NO2S/c1-6-11-14-17-20-23-26-29-32-35-38-41-44-47-55-50-51-56(53-62-54-57-52-60(63-9-4)61(65-57)64-10-5)59(49-46-43-40-37-34-31-28-25-22-19-16-13-8-3)58(55)48-45-42-39-36-33-30-27-24-21-18-15-12-7-2/h50-52,54H,6-49,53H2,1-5H3/b62-54+.
What are the key properties of 1-(4,5-diethoxythiophen-2-yl)-N-[[2,3,4-tri(pentadecyl)phenyl]methyl]methanimine?
1-(4,5-diethoxythiophen-2-yl)-N-[[2,3,4-tri(pentadecyl)phenyl]methyl]methanimine has a molecular weight of 920.61 g/mol, XLogP of 21.07, 49 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-diethoxythiophen-2-yl)-N-[[2,3,4-tri(pentadecyl)phenyl]methyl]methanimine is sourced from PubChem (CID 177254397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).