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

C21H28NS+ — CID 154478479

IUPAC[4-[2-(2-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
SMILESCCCCC1=CC(=CC=C2C=CC(=[N+](CC)CC)C=C2)C=CS1
InChIInChI=1S/C21H28NS/c1-4-7-8-21-17-19(15-16-23-21)10-9-18-11-13-20(14-12-18)22(5-2)6-3/h9-17H,4-8H2,1-3H3/q+1
InChIKeyPSLTYBCPYHPBBU-UHFFFAOYSA-N
MW326.53 g/mol
LogP5.79
Rot. Bonds6

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

[4-[2-(2-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium (PubChem CID 154478479) has the molecular formula C21H28NS+ and a molecular weight of 326.53 g/mol. Its IUPAC name is [4-[2-(2-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium.

Molecular Properties

Compound Name[4-[2-(2-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
PubChem CID154478479
Molecular FormulaC21H28NS+
Molecular Weight326.53 g/mol
Exact Mass326.19
IUPAC Name[4-[2-(2-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
SMILESCCCCC1=CC(=CC=C2C=CC(=[N+](CC)CC)C=C2)C=CS1
InChIInChI=1S/C21H28NS/c1-4-7-8-21-17-19(15-16-23-21)10-9-18-11-13-20(14-12-18)22(5-2)6-3/h9-17H,4-8H2,1-3H3/q+1
InChIKeyPSLTYBCPYHPBBU-UHFFFAOYSA-N
XLogP5.79
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.53
LogP ≤ 55.79
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-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The IUPAC name of [4-[2-(2-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium (CID 154478479) is [4-[2-(2-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium.
What is the SMILES notation for [4-[2-(2-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The canonical SMILES for [4-[2-(2-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium is CCCCC1=CC(=CC=C2C=CC(=[N+](CC)CC)C=C2)C=CS1.
What is the InChIKey of [4-[2-(2-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The InChIKey is PSLTYBCPYHPBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28NS/c1-4-7-8-21-17-19(15-16-23-21)10-9-18-11-13-20(14-12-18)22(5-2)6-3/h9-17H,4-8H2,1-3H3/q+1.
What are the key properties of [4-[2-(2-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
[4-[2-(2-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium has a molecular weight of 326.53 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium is sourced from PubChem (CID 154478479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).