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

C26H37N2S+ — CID 76689803

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

2-[3-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium (PubChem CID 76689803) has the molecular formula C26H37N2S+ and a molecular weight of 409.66 g/mol. Its IUPAC name is 2-[3-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium.

Molecular Properties

• Compound Name: 2-[3-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
• PubChem CID: 76689803
• Molecular Formula: C26H37N2S+
• Molecular Weight: 409.66 g/mol
• Exact Mass: 409.27
• IUPAC Name: 2-[3-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium
• SMILES: CC[N+]1=C(C=CC=C2N(CCCC3CCCC3)c3ccccc3C2(C)C)SCC1
• InChI: InChI=1S/C26H37N2S/c1-4-27-19-20-29-25(27)17-9-16-24-26(2,3)22-14-7-8-15-23(22)28(24)18-10-13-21-11-5-6-12-21/h7-9,14-17,21H,4-6,10-13,18-20H2,1-3H3/q+1
• InChIKey: CITCMCIZRGRWGX-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 6.25 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.66
LogP ≤ 5	6.37
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-[3-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium?

The IUPAC name of 2-[3-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium (CID 76689803) is 2-[3-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium.

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

The canonical SMILES for 2-[3-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium is CC[N+]1=C(C=CC=C2N(CCCC3CCCC3)c3ccccc3C2(C)C)SCC1.

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

The InChIKey is CITCMCIZRGRWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N2S/c1-4-27-19-20-29-25(27)17-9-16-24-26(2,3)22-14-7-8-15-23(22)28(24)18-10-13-21-11-5-6-12-21/h7-9,14-17,21H,4-6,10-13,18-20H2,1-3H3/q+1.

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

2-[3-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium has a molecular weight of 409.66 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-(3-cyclopentylpropyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium is sourced from PubChem (CID 76689803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).