1-[3,4-didodecyl-5-(methyliminomethyl)thiophen-2-yl]-N-methylmethanimine

C32H58N2S — CID 59115005

IUPAC1-[3,4-didodecyl-5-(methyliminomethyl)thiophen-2-yl]-N-methylmethanimine
SMILESCCCCCCCCCCCCc1c(/C=N/C)sc(/C=N/C)c1CCCCCCCCCCCC
InChIInChI=1S/C32H58N2S/c1-5-7-9-11-13-15-17-19-21-23-25-29-30(32(28-34-4)35-31(29)27-33-3)26-24-22-20-18-16-14-12-10-8-6-2/h27-28H,5-26H2,1-4H3/b33-27+,34-28+
InChIKeyWBNZNODMYZQAIY-SWMYPXFDSA-N
MW502.90 g/mol
LogP10.77
Rot. Bonds24

About 1-[3,4-didodecyl-5-(methyliminomethyl)thiophen-2-yl]-N-methylmethanimine

1-[3,4-didodecyl-5-(methyliminomethyl)thiophen-2-yl]-N-methylmethanimine (PubChem CID 59115005) has the molecular formula C32H58N2S and a molecular weight of 502.90 g/mol. Its IUPAC name is 1-[3,4-didodecyl-5-(methyliminomethyl)thiophen-2-yl]-N-methylmethanimine.

Molecular Properties

Compound Name1-[3,4-didodecyl-5-(methyliminomethyl)thiophen-2-yl]-N-methylmethanimine
PubChem CID59115005
Molecular FormulaC32H58N2S
Molecular Weight502.90 g/mol
Exact Mass502.43
IUPAC Name1-[3,4-didodecyl-5-(methyliminomethyl)thiophen-2-yl]-N-methylmethanimine
SMILESCCCCCCCCCCCCc1c(/C=N/C)sc(/C=N/C)c1CCCCCCCCCCCC
InChIInChI=1S/C32H58N2S/c1-5-7-9-11-13-15-17-19-21-23-25-29-30(32(28-34-4)35-31(29)27-33-3)26-24-22-20-18-16-14-12-10-8-6-2/h27-28H,5-26H2,1-4H3/b33-27+,34-28+
InChIKeyWBNZNODMYZQAIY-SWMYPXFDSA-N
XLogP10.77
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.90
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3,4-didodecyl-5-(methyliminomethyl)thiophen-2-yl]-N-methylmethanimine?
The IUPAC name of 1-[3,4-didodecyl-5-(methyliminomethyl)thiophen-2-yl]-N-methylmethanimine (CID 59115005) is 1-[3,4-didodecyl-5-(methyliminomethyl)thiophen-2-yl]-N-methylmethanimine.
What is the SMILES notation for 1-[3,4-didodecyl-5-(methyliminomethyl)thiophen-2-yl]-N-methylmethanimine?
The canonical SMILES for 1-[3,4-didodecyl-5-(methyliminomethyl)thiophen-2-yl]-N-methylmethanimine is CCCCCCCCCCCCc1c(/C=N/C)sc(/C=N/C)c1CCCCCCCCCCCC.
What is the InChIKey of 1-[3,4-didodecyl-5-(methyliminomethyl)thiophen-2-yl]-N-methylmethanimine?
The InChIKey is WBNZNODMYZQAIY-SWMYPXFDSA-N. The full InChI is InChI=1S/C32H58N2S/c1-5-7-9-11-13-15-17-19-21-23-25-29-30(32(28-34-4)35-31(29)27-33-3)26-24-22-20-18-16-14-12-10-8-6-2/h27-28H,5-26H2,1-4H3/b33-27+,34-28+.
What are the key properties of 1-[3,4-didodecyl-5-(methyliminomethyl)thiophen-2-yl]-N-methylmethanimine?
1-[3,4-didodecyl-5-(methyliminomethyl)thiophen-2-yl]-N-methylmethanimine has a molecular weight of 502.90 g/mol, XLogP of 10.77, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-didodecyl-5-(methyliminomethyl)thiophen-2-yl]-N-methylmethanimine is sourced from PubChem (CID 59115005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).