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

C23H32NS+ — CID 20551490

IUPAC[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESC[N+](C)=C1C=CC(=CC=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1
InChIInChI=1S/C23H32NS/c1-22(2,3)20-15-18(16-21(25-20)23(4,5)6)10-9-17-11-13-19(14-12-17)24(7)8/h9-16H,1-8H3/q+1
InChIKeyKIUPFQASVSSCAV-UHFFFAOYSA-N
MW354.58 g/mol
LogP6.29
Rot. Bonds1

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

[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 20551490) has the molecular formula C23H32NS+ and a molecular weight of 354.58 g/mol. Its IUPAC name is [4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID20551490
Molecular FormulaC23H32NS+
Molecular Weight354.58 g/mol
Exact Mass354.22
IUPAC Name[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESC[N+](C)=C1C=CC(=CC=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1
InChIInChI=1S/C23H32NS/c1-22(2,3)20-15-18(16-21(25-20)23(4,5)6)10-9-17-11-13-19(14-12-17)24(7)8/h9-16H,1-8H3/q+1
InChIKeyKIUPFQASVSSCAV-UHFFFAOYSA-N
XLogP6.29
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.29
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 20551490) is [4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is C[N+](C)=C1C=CC(=CC=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1.
What is the InChIKey of [4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The InChIKey is KIUPFQASVSSCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32NS/c1-22(2,3)20-15-18(16-21(25-20)23(4,5)6)10-9-17-11-13-19(14-12-17)24(7)8/h9-16H,1-8H3/q+1.
What are the key properties of [4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 354.58 g/mol, XLogP of 6.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 20551490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).