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

C23H32NS+ — CID 22310244

IUPAC[4-[(2E)-2-(4,6-ditert-butylthiopyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESC[N+](C)=C1C=CC(=C/C=C2\C=C(C(C)(C)C)C=C(C(C)(C)C)S2)C=C1
InChIInChI=1S/C23H32NS/c1-22(2,3)18-15-20(25-21(16-18)23(4,5)6)14-11-17-9-12-19(13-10-17)24(7)8/h9-16H,1-8H3/q+1/b20-14+
InChIKeyYLWOPAOWQPQLOG-XSFVSMFZSA-N
MW354.58 g/mol
LogP6.29
Rot. Bonds1

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

[4-[(2E)-2-(4,6-ditert-butylthiopyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 22310244) has the molecular formula C23H32NS+ and a molecular weight of 354.58 g/mol. Its IUPAC name is [4-[(2E)-2-(4,6-ditert-butylthiopyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[(2E)-2-(4,6-ditert-butylthiopyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID22310244
Molecular FormulaC23H32NS+
Molecular Weight354.58 g/mol
Exact Mass354.22
IUPAC Name[4-[(2E)-2-(4,6-ditert-butylthiopyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESC[N+](C)=C1C=CC(=C/C=C2\C=C(C(C)(C)C)C=C(C(C)(C)C)S2)C=C1
InChIInChI=1S/C23H32NS/c1-22(2,3)18-15-20(25-21(16-18)23(4,5)6)14-11-17-9-12-19(13-10-17)24(7)8/h9-16H,1-8H3/q+1/b20-14+
InChIKeyYLWOPAOWQPQLOG-XSFVSMFZSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2E)-2-(4,6-ditert-butylthiopyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [4-[(2E)-2-(4,6-ditert-butylthiopyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 22310244) is [4-[(2E)-2-(4,6-ditert-butylthiopyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-[(2E)-2-(4,6-ditert-butylthiopyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-[(2E)-2-(4,6-ditert-butylthiopyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is C[N+](C)=C1C=CC(=C/C=C2\C=C(C(C)(C)C)C=C(C(C)(C)C)S2)C=C1.
What is the InChIKey of [4-[(2E)-2-(4,6-ditert-butylthiopyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The InChIKey is YLWOPAOWQPQLOG-XSFVSMFZSA-N. The full InChI is InChI=1S/C23H32NS/c1-22(2,3)18-15-20(25-21(16-18)23(4,5)6)14-11-17-9-12-19(13-10-17)24(7)8/h9-16H,1-8H3/q+1/b20-14+.
What are the key properties of [4-[(2E)-2-(4,6-ditert-butylthiopyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
[4-[(2E)-2-(4,6-ditert-butylthiopyran-2-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-[(2E)-2-(4,6-ditert-butylthiopyran-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 22310244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).