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

C23H34ClNO4S — CID 20551505

IUPAC[4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate
SMILESCC[N+](CC)=C1C=CC(=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H34NS.ClHO4/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;2-1(3,4)5/h11-16H,9-10H2,1-8H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyUDOBLEZWKIGMOD-UHFFFAOYSA-M
MW456.05 g/mol
LogP1.75
Rot. Bonds2

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

[4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate (PubChem CID 20551505) has the molecular formula C23H34ClNO4S and a molecular weight of 456.05 g/mol. Its IUPAC name is [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate.

Molecular Properties

Compound Name[4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate
PubChem CID20551505
Molecular FormulaC23H34ClNO4S
Molecular Weight456.05 g/mol
Exact Mass455.19
IUPAC Name[4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate
SMILESCC[N+](CC)=C1C=CC(=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H34NS.ClHO4/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;2-1(3,4)5/h11-16H,9-10H2,1-8H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyUDOBLEZWKIGMOD-UHFFFAOYSA-M
XLogP1.75
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.05
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 perchlorate?
The IUPAC name of [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate (CID 20551505) is [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate.
What is the SMILES notation for [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate?
The canonical SMILES for [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate is CC[N+](CC)=C1C=CC(=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate?
The InChIKey is UDOBLEZWKIGMOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H34NS.ClHO4/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;2-1(3,4)5/h11-16H,9-10H2,1-8H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate?
[4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate has a molecular weight of 456.05 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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 perchlorate is sourced from PubChem (CID 20551505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).