2-[(E)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium

C24H35N2S+ — CID 58058253

About 2-[(E)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium

2-[(E)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 58058253) has the molecular formula C24H35N2S+ and a molecular weight of 383.63 g/mol. Its IUPAC name is 2-[(E)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

• Compound Name: 2-[(E)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
• PubChem CID: 58058253
• Molecular Formula: C24H35N2S+
• Molecular Weight: 383.63 g/mol
• Exact Mass: 383.25
• IUPAC Name: 2-[(E)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
• SMILES: CC[N+]1=C(/C=C2/N(CCCC3CCCC3)c3ccccc3C2(C)C)SCC1
• InChI: InChI=1S/C24H35N2S/c1-4-25-16-17-27-23(25)18-22-24(2,3)20-13-7-8-14-21(20)26(22)15-9-12-19-10-5-6-11-19/h7-8,13-14,18-19H,4-6,9-12,15-17H2,1-3H3/q+1
• InChIKey: FMKZDUFJLYWPEX-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 6.25 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.63
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium?

The IUPAC name of 2-[(E)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium (CID 58058253) is 2-[(E)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium.

What is the SMILES notation for 2-[(E)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium?

The canonical SMILES for 2-[(E)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium is CC[N+]1=C(/C=C2/N(CCCC3CCCC3)c3ccccc3C2(C)C)SCC1.

What is the InChIKey of 2-[(E)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium?

The InChIKey is FMKZDUFJLYWPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N2S/c1-4-25-16-17-27-23(25)18-22-24(2,3)20-13-7-8-14-21(20)26(22)15-9-12-19-10-5-6-11-19/h7-8,13-14,18-19H,4-6,9-12,15-17H2,1-3H3/q+1.

What are the key properties of 2-[(E)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium?

2-[(E)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 383.63 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]methyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium is sourced from PubChem (CID 58058253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).