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

C25H36ClNO4S — CID 14876149

IUPAC[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate
SMILESCC[N+](CC)=C1C=CC(=CC=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H36NS.ClHO4/c1-9-26(10-2)21-15-13-19(14-16-21)11-12-20-17-22(24(3,4)5)27-23(18-20)25(6,7)8;2-1(3,4)5/h11-18H,9-10H2,1-8H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyOGUUGQRVLFPYRE-UHFFFAOYSA-M
MW482.09 g/mol
LogP2.31
Rot. Bonds3

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

[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate (PubChem CID 14876149) has the molecular formula C25H36ClNO4S and a molecular weight of 482.09 g/mol. Its IUPAC name is [4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate.

Molecular Properties

Compound Name[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate
PubChem CID14876149
Molecular FormulaC25H36ClNO4S
Molecular Weight482.09 g/mol
Exact Mass481.21
IUPAC Name[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate
SMILESCC[N+](CC)=C1C=CC(=CC=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H36NS.ClHO4/c1-9-26(10-2)21-15-13-19(14-16-21)11-12-20-17-22(24(3,4)5)27-23(18-20)25(6,7)8;2-1(3,4)5/h11-18H,9-10H2,1-8H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyOGUUGQRVLFPYRE-UHFFFAOYSA-M
XLogP2.31
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.09
LogP ≤ 52.31
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-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate?
The IUPAC name of [4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate (CID 14876149) is [4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate.
What is the SMILES notation for [4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate?
The canonical SMILES for [4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate is CC[N+](CC)=C1C=CC(=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-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate?
The InChIKey is OGUUGQRVLFPYRE-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H36NS.ClHO4/c1-9-26(10-2)21-15-13-19(14-16-21)11-12-20-17-22(24(3,4)5)27-23(18-20)25(6,7)8;2-1(3,4)5/h11-18H,9-10H2,1-8H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of [4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate?
[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium perchlorate has a molecular weight of 482.09 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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]-diethylazanium perchlorate is sourced from PubChem (CID 14876149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).