[4-[2,6-bis(furan-2-yl)thiopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate

C21H18ClNO6S — CID 20531388

IUPAC[4-[2,6-bis(furan-2-yl)thiopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
SMILESC[N+](C)=C1C=CC(=C2C=C(c3ccco3)SC(c3ccco3)=C2)C=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H18NO2S.ClHO4/c1-22(2)17-9-7-15(8-10-17)16-13-20(18-5-3-11-23-18)25-21(14-16)19-6-4-12-24-19;2-1(3,4)5/h3-14H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyACYQIDJUJJUWKU-UHFFFAOYSA-M
MW447.90 g/mol
LogP0.38
Rot. Bonds2

About [4-[2,6-bis(furan-2-yl)thiopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate

[4-[2,6-bis(furan-2-yl)thiopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate (PubChem CID 20531388) has the molecular formula C21H18ClNO6S and a molecular weight of 447.90 g/mol. Its IUPAC name is [4-[2,6-bis(furan-2-yl)thiopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate.

Molecular Properties

Compound Name[4-[2,6-bis(furan-2-yl)thiopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
PubChem CID20531388
Molecular FormulaC21H18ClNO6S
Molecular Weight447.90 g/mol
Exact Mass447.05
IUPAC Name[4-[2,6-bis(furan-2-yl)thiopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
SMILESC[N+](C)=C1C=CC(=C2C=C(c3ccco3)SC(c3ccco3)=C2)C=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H18NO2S.ClHO4/c1-22(2)17-9-7-15(8-10-17)16-13-20(18-5-3-11-23-18)25-21(14-16)19-6-4-12-24-19;2-1(3,4)5/h3-14H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyACYQIDJUJJUWKU-UHFFFAOYSA-M
XLogP0.38
TPSA121.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-bis(furan-2-yl)thiopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
The IUPAC name of [4-[2,6-bis(furan-2-yl)thiopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate (CID 20531388) is [4-[2,6-bis(furan-2-yl)thiopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate.
What is the SMILES notation for [4-[2,6-bis(furan-2-yl)thiopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
The canonical SMILES for [4-[2,6-bis(furan-2-yl)thiopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate is C[N+](C)=C1C=CC(=C2C=C(c3ccco3)SC(c3ccco3)=C2)C=C1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [4-[2,6-bis(furan-2-yl)thiopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
The InChIKey is ACYQIDJUJJUWKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18NO2S.ClHO4/c1-22(2)17-9-7-15(8-10-17)16-13-20(18-5-3-11-23-18)25-21(14-16)19-6-4-12-24-19;2-1(3,4)5/h3-14H,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of [4-[2,6-bis(furan-2-yl)thiopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
[4-[2,6-bis(furan-2-yl)thiopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate has a molecular weight of 447.90 g/mol, XLogP of 0.38, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,6-bis(furan-2-yl)thiopyran-4-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate is sourced from PubChem (CID 20531388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).