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

C21H30NS+ — CID 20551512

IUPAC[4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESC[N+](C)=C1C=CC(=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1
InChIInChI=1S/C21H30NS/c1-20(2,3)18-13-16(14-19(23-18)21(4,5)6)15-9-11-17(12-10-15)22(7)8/h9-14H,1-8H3/q+1
InChIKeySAQATDOHMPHDFX-UHFFFAOYSA-N
MW328.55 g/mol
LogP5.73
Rot. Bonds

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

[4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 20551512) has the molecular formula C21H30NS+ and a molecular weight of 328.55 g/mol. Its IUPAC name is [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID20551512
Molecular FormulaC21H30NS+
Molecular Weight328.55 g/mol
Exact Mass328.21
IUPAC Name[4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESC[N+](C)=C1C=CC(=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1
InChIInChI=1S/C21H30NS/c1-20(2,3)18-13-16(14-19(23-18)21(4,5)6)15-9-11-17(12-10-15)22(7)8/h9-14H,1-8H3/q+1
InChIKeySAQATDOHMPHDFX-UHFFFAOYSA-N
XLogP5.73
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.55
LogP ≤ 55.73
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]-dimethylazanium?
The IUPAC name of [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 20551512) is [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is C[N+](C)=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]-dimethylazanium?
The InChIKey is SAQATDOHMPHDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30NS/c1-20(2,3)18-13-16(14-19(23-18)21(4,5)6)15-9-11-17(12-10-15)22(7)8/h9-14H,1-8H3/q+1.
What are the key properties of [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
[4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 328.55 g/mol, XLogP of 5.73, 0 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]-dimethylazanium is sourced from PubChem (CID 20551512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).