[4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium

C23H34NS+ — CID 20551506

IUPAC[4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium
SMILESCC[N+](CC)=C1C=CC(=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1
InChIInChI=1S/C23H34NS/c1-9-24(10-2)19-13-11-17(12-14-19)18-15-20(22(3,4)5)25-21(16-18)23(6,7)8/h11-16H,9-10H2,1-8H3/q+1
InChIKeyFYBIGQNXKCAGPQ-UHFFFAOYSA-N
MW356.60 g/mol
LogP6.51
Rot. Bonds2

About [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium

[4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium (PubChem CID 20551506) has the molecular formula C23H34NS+ and a molecular weight of 356.60 g/mol. Its IUPAC name is [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium.

Molecular Properties

Compound Name[4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium
PubChem CID20551506
Molecular FormulaC23H34NS+
Molecular Weight356.60 g/mol
Exact Mass356.24
IUPAC Name[4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium
SMILESCC[N+](CC)=C1C=CC(=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1
InChIInChI=1S/C23H34NS/c1-9-24(10-2)19-13-11-17(12-14-19)18-15-20(22(3,4)5)25-21(16-18)23(6,7)8/h11-16H,9-10H2,1-8H3/q+1
InChIKeyFYBIGQNXKCAGPQ-UHFFFAOYSA-N
XLogP6.51
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.60
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The IUPAC name of [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium (CID 20551506) is [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium.
What is the SMILES notation for [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The canonical SMILES for [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium is CC[N+](CC)=C1C=CC(=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1.
What is the InChIKey of [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The InChIKey is FYBIGQNXKCAGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34NS/c1-9-24(10-2)19-13-11-17(12-14-19)18-15-20(22(3,4)5)25-21(16-18)23(6,7)8/h11-16H,9-10H2,1-8H3/q+1.
What are the key properties of [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
[4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium has a molecular weight of 356.60 g/mol, XLogP of 6.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium is sourced from PubChem (CID 20551506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).