4-[(2,5-dihexylthiophen-3-yl)-thiophen-3-ylmethylidene]-1-(2-methoxyethyl)piperidine

C29H45NOS2 — CID 23464713

IUPAC4-[(2,5-dihexylthiophen-3-yl)-thiophen-3-ylmethylidene]-1-(2-methoxyethyl)piperidine
SMILESCCCCCCc1cc(C(=C2CCN(CCOC)CC2)c2ccsc2)c(CCCCCC)s1
InChIInChI=1S/C29H45NOS2/c1-4-6-8-10-12-26-22-27(28(33-26)13-11-9-7-5-2)29(25-16-21-32-23-25)24-14-17-30(18-15-24)19-20-31-3/h16,21-23H,4-15,17-20H2,1-3H3
InChIKeySXBSGGLSSBLXRW-UHFFFAOYSA-N
MW487.82 g/mol
LogP8.60
Rot. Bonds15

About 4-[(2,5-dihexylthiophen-3-yl)-thiophen-3-ylmethylidene]-1-(2-methoxyethyl)piperidine

4-[(2,5-dihexylthiophen-3-yl)-thiophen-3-ylmethylidene]-1-(2-methoxyethyl)piperidine (PubChem CID 23464713) has the molecular formula C29H45NOS2 and a molecular weight of 487.82 g/mol. Its IUPAC name is 4-[(2,5-dihexylthiophen-3-yl)-thiophen-3-ylmethylidene]-1-(2-methoxyethyl)piperidine.

Molecular Properties

Compound Name4-[(2,5-dihexylthiophen-3-yl)-thiophen-3-ylmethylidene]-1-(2-methoxyethyl)piperidine
PubChem CID23464713
Molecular FormulaC29H45NOS2
Molecular Weight487.82 g/mol
Exact Mass487.29
IUPAC Name4-[(2,5-dihexylthiophen-3-yl)-thiophen-3-ylmethylidene]-1-(2-methoxyethyl)piperidine
SMILESCCCCCCc1cc(C(=C2CCN(CCOC)CC2)c2ccsc2)c(CCCCCC)s1
InChIInChI=1S/C29H45NOS2/c1-4-6-8-10-12-26-22-27(28(33-26)13-11-9-7-5-2)29(25-16-21-32-23-25)24-14-17-30(18-15-24)19-20-31-3/h16,21-23H,4-15,17-20H2,1-3H3
InChIKeySXBSGGLSSBLXRW-UHFFFAOYSA-N
XLogP8.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.82
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dihexylthiophen-3-yl)-thiophen-3-ylmethylidene]-1-(2-methoxyethyl)piperidine?
The IUPAC name of 4-[(2,5-dihexylthiophen-3-yl)-thiophen-3-ylmethylidene]-1-(2-methoxyethyl)piperidine (CID 23464713) is 4-[(2,5-dihexylthiophen-3-yl)-thiophen-3-ylmethylidene]-1-(2-methoxyethyl)piperidine.
What is the SMILES notation for 4-[(2,5-dihexylthiophen-3-yl)-thiophen-3-ylmethylidene]-1-(2-methoxyethyl)piperidine?
The canonical SMILES for 4-[(2,5-dihexylthiophen-3-yl)-thiophen-3-ylmethylidene]-1-(2-methoxyethyl)piperidine is CCCCCCc1cc(C(=C2CCN(CCOC)CC2)c2ccsc2)c(CCCCCC)s1.
What is the InChIKey of 4-[(2,5-dihexylthiophen-3-yl)-thiophen-3-ylmethylidene]-1-(2-methoxyethyl)piperidine?
The InChIKey is SXBSGGLSSBLXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45NOS2/c1-4-6-8-10-12-26-22-27(28(33-26)13-11-9-7-5-2)29(25-16-21-32-23-25)24-14-17-30(18-15-24)19-20-31-3/h16,21-23H,4-15,17-20H2,1-3H3.
What are the key properties of 4-[(2,5-dihexylthiophen-3-yl)-thiophen-3-ylmethylidene]-1-(2-methoxyethyl)piperidine?
4-[(2,5-dihexylthiophen-3-yl)-thiophen-3-ylmethylidene]-1-(2-methoxyethyl)piperidine has a molecular weight of 487.82 g/mol, XLogP of 8.60, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dihexylthiophen-3-yl)-thiophen-3-ylmethylidene]-1-(2-methoxyethyl)piperidine is sourced from PubChem (CID 23464713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).