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

C25H36NS+ — CID 14876150

IUPAC[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
SMILESCC[N+](CC)=C1C=CC(=CC=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1
InChIInChI=1S/C25H36NS/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/h11-18H,9-10H2,1-8H3/q+1
InChIKeyBELIPPPTIRCJLV-UHFFFAOYSA-N
MW382.64 g/mol
LogP7.07
Rot. Bonds3

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

[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium (PubChem CID 14876150) has the molecular formula C25H36NS+ and a molecular weight of 382.64 g/mol. Its IUPAC name is [4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium.

Molecular Properties

Compound Name[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
PubChem CID14876150
Molecular FormulaC25H36NS+
Molecular Weight382.64 g/mol
Exact Mass382.26
IUPAC Name[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
SMILESCC[N+](CC)=C1C=CC(=CC=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1
InChIInChI=1S/C25H36NS/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/h11-18H,9-10H2,1-8H3/q+1
InChIKeyBELIPPPTIRCJLV-UHFFFAOYSA-N
XLogP7.07
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.64
LogP ≤ 57.07
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-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The IUPAC name of [4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium (CID 14876150) is [4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium.
What is the SMILES notation for [4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The canonical SMILES for [4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium is CC[N+](CC)=C1C=CC(=CC=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1.
What is the InChIKey of [4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The InChIKey is BELIPPPTIRCJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36NS/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/h11-18H,9-10H2,1-8H3/q+1.
What are the key properties of [4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium has a molecular weight of 382.64 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 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 is sourced from PubChem (CID 14876150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).