1,3,3-trimethyl-2-[2-[2-thiopyran-1-yl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]indole

C37H43N2S+ — CID 76559797

About 1,3,3-trimethyl-2-[2-[2-thiopyran-1-yl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]indole

1,3,3-trimethyl-2-[2-[2-thiopyran-1-yl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]indole (PubChem CID 76559797) has the molecular formula C37H43N2S+ and a molecular weight of 547.83 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[2-[2-thiopyran-1-yl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]indole.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-2-[2-[2-thiopyran-1-yl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]indole
• PubChem CID: 76559797
• Molecular Formula: C37H43N2S+
• Molecular Weight: 547.83 g/mol
• Exact Mass: 547.31
• IUPAC Name: 1,3,3-trimethyl-2-[2-[2-thiopyran-1-yl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]indole
• SMILES: CN1C(=CC=C2CCCC(CCC3=[N+](C)c4ccccc4C3(C)C)=C2S2=CC=CC=C2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C37H43N2S/c1-36(2)29-17-8-10-19-31(29)38(5)33(36)23-21-27-15-14-16-28(35(27)40-25-12-7-13-26-40)22-24-34-37(3,4)30-18-9-11-20-32(30)39(34)6/h7-13,17-21,23,25-26H,14-16,22,24H2,1-6H3/q+1
• InChIKey: LONVDCCIYVNVMR-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.83
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[2-[2-thiopyran-1-yl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]indole?

The IUPAC name of 1,3,3-trimethyl-2-[2-[2-thiopyran-1-yl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]indole (CID 76559797) is 1,3,3-trimethyl-2-[2-[2-thiopyran-1-yl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]indole.

What is the SMILES notation for 1,3,3-trimethyl-2-[2-[2-thiopyran-1-yl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]indole?

The canonical SMILES for 1,3,3-trimethyl-2-[2-[2-thiopyran-1-yl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]indole is CN1C(=CC=C2CCCC(CCC3=[N+](C)c4ccccc4C3(C)C)=C2S2=CC=CC=C2)C(C)(C)c2ccccc21.

What is the InChIKey of 1,3,3-trimethyl-2-[2-[2-thiopyran-1-yl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]indole?

The InChIKey is LONVDCCIYVNVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N2S/c1-36(2)29-17-8-10-19-31(29)38(5)33(36)23-21-27-15-14-16-28(35(27)40-25-12-7-13-26-40)22-24-34-37(3,4)30-18-9-11-20-32(30)39(34)6/h7-13,17-21,23,25-26H,14-16,22,24H2,1-6H3/q+1.

What are the key properties of 1,3,3-trimethyl-2-[2-[2-thiopyran-1-yl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]indole?

1,3,3-trimethyl-2-[2-[2-thiopyran-1-yl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]indole has a molecular weight of 547.83 g/mol, XLogP of 9.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,3-trimethyl-2-[2-[2-thiopyran-1-yl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethyl]cyclohex-2-en-1-ylidene]ethylidene]indole is sourced from PubChem (CID 76559797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).