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

C25H33N2S+ — CID 14274181

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

2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium (PubChem CID 14274181) has the molecular formula C25H33N2S+ and a molecular weight of 393.62 g/mol. Its IUPAC name is 2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium.

Molecular Properties

• Compound Name: 2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium
• PubChem CID: 14274181
• Molecular Formula: C25H33N2S+
• Molecular Weight: 393.62 g/mol
• Exact Mass: 393.24
• IUPAC Name: 2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium
• SMILES: C[N+](CCC#N)=C1C=CC(=CC=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1
• InChI: InChI=1S/C25H33N2S/c1-24(2,3)22-17-20(18-23(28-22)25(4,5)6)10-9-19-11-13-21(14-12-19)27(7)16-8-15-26/h9-14,17-18H,8,16H2,1-7H3/q+1/b19-9-,27-21-
• InChIKey: LSXMBWOVJOKOAG-KTKMFUSZSA-N
• XLogP: 6.57
• TPSA: 26.80 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.62
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium?

The IUPAC name of 2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium (CID 14274181) is 2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium.

What is the SMILES notation for 2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium?

The canonical SMILES for 2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium is C[N+](CCC#N)=C1C=CC(=CC=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1.

What is the InChIKey of 2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium?

The InChIKey is LSXMBWOVJOKOAG-KTKMFUSZSA-N. The full InChI is InChI=1S/C25H33N2S/c1-24(2,3)22-17-20(18-23(28-22)25(4,5)6)10-9-19-11-13-21(14-12-19)27(7)16-8-15-26/h9-14,17-18H,8,16H2,1-7H3/q+1/b19-9-,27-21-.

What are the key properties of 2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium?

2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium has a molecular weight of 393.62 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium is sourced from PubChem (CID 14274181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).