[4-[6-tert-butyl-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide

C25H31IN2S — CID 16750557

IUPAC[4-[6-tert-butyl-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide
SMILESCN(C)c1ccc(C2=CC(=C3C=CC(=[N+](C)C)C=C3)SC(C(C)(C)C)=C2)cc1.[I-]
InChIInChI=1S/C25H31N2S.HI/c1-25(2,3)24-17-20(18-8-12-21(13-9-18)26(4)5)16-23(28-24)19-10-14-22(15-11-19)27(6)7;/h8-17H,1-7H3;1H/q+1;/p-1
InChIKeyBSUVCJIQGAEYOX-UHFFFAOYSA-M
MW518.51 g/mol
LogP2.91
Rot. Bonds2

About [4-[6-tert-butyl-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide

[4-[6-tert-butyl-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide (PubChem CID 16750557) has the molecular formula C25H31IN2S and a molecular weight of 518.51 g/mol. Its IUPAC name is [4-[6-tert-butyl-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide.

Molecular Properties

Compound Name[4-[6-tert-butyl-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide
PubChem CID16750557
Molecular FormulaC25H31IN2S
Molecular Weight518.51 g/mol
Exact Mass518.13
IUPAC Name[4-[6-tert-butyl-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide
SMILESCN(C)c1ccc(C2=CC(=C3C=CC(=[N+](C)C)C=C3)SC(C(C)(C)C)=C2)cc1.[I-]
InChIInChI=1S/C25H31N2S.HI/c1-25(2,3)24-17-20(18-8-12-21(13-9-18)26(4)5)16-23(28-24)19-10-14-22(15-11-19)27(6)7;/h8-17H,1-7H3;1H/q+1;/p-1
InChIKeyBSUVCJIQGAEYOX-UHFFFAOYSA-M
XLogP2.91
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[6-tert-butyl-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide?
The IUPAC name of [4-[6-tert-butyl-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide (CID 16750557) is [4-[6-tert-butyl-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide.
What is the SMILES notation for [4-[6-tert-butyl-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide?
The canonical SMILES for [4-[6-tert-butyl-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide is CN(C)c1ccc(C2=CC(=C3C=CC(=[N+](C)C)C=C3)SC(C(C)(C)C)=C2)cc1.[I-].
What is the InChIKey of [4-[6-tert-butyl-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide?
The InChIKey is BSUVCJIQGAEYOX-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H31N2S.HI/c1-25(2,3)24-17-20(18-8-12-21(13-9-18)26(4)5)16-23(28-24)19-10-14-22(15-11-19)27(6)7;/h8-17H,1-7H3;1H/q+1;/p-1.
What are the key properties of [4-[6-tert-butyl-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide?
[4-[6-tert-butyl-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide has a molecular weight of 518.51 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-tert-butyl-4-[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium iodide is sourced from PubChem (CID 16750557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).