1-butyl-2-[(2Z)-2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole

C44H53N2S+ — CID 123703056

About 1-butyl-2-[(2Z)-2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole

1-butyl-2-[(2Z)-2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole (PubChem CID 123703056) has the molecular formula C44H53N2S+ and a molecular weight of 641.99 g/mol. Its IUPAC name is 1-butyl-2-[(2Z)-2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole.

Molecular Properties

• Compound Name: 1-butyl-2-[(2Z)-2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole
• PubChem CID: 123703056
• Molecular Formula: C44H53N2S+
• Molecular Weight: 641.99 g/mol
• Exact Mass: 641.39
• IUPAC Name: 1-butyl-2-[(2Z)-2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole
• SMILES: CCCCN1C(=C/C=C2/CCCC(C=CC3=[N+](CCCC)c4ccccc4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C44H53N2S/c1-7-9-31-45-38-25-16-14-23-36(38)43(3,4)40(45)29-27-33-19-18-20-34(42(33)47-35-21-12-11-13-22-35)28-30-41-44(5,6)37-24-15-17-26-39(37)46(41)32-10-8-2/h11-17,21-30H,7-10,18-20,31-32H2,1-6H3/q+1
• InChIKey: GZEAYEXHKUNAAN-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 6.25 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.99
LogP ≤ 5	12.06
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 1-butyl-2-[(2Z)-2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole?

The IUPAC name of 1-butyl-2-[(2Z)-2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole (CID 123703056) is 1-butyl-2-[(2Z)-2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole.

What is the SMILES notation for 1-butyl-2-[(2Z)-2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole?

The canonical SMILES for 1-butyl-2-[(2Z)-2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole is CCCCN1C(=C/C=C2/CCCC(C=CC3=[N+](CCCC)c4ccccc4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2ccccc21.

What is the InChIKey of 1-butyl-2-[(2Z)-2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole?

The InChIKey is GZEAYEXHKUNAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N2S/c1-7-9-31-45-38-25-16-14-23-36(38)43(3,4)40(45)29-27-33-19-18-20-34(42(33)47-35-21-12-11-13-22-35)28-30-41-44(5,6)37-24-15-17-26-39(37)46(41)32-10-8-2/h11-17,21-30H,7-10,18-20,31-32H2,1-6H3/q+1.

What are the key properties of 1-butyl-2-[(2Z)-2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole?

1-butyl-2-[(2Z)-2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole has a molecular weight of 641.99 g/mol, XLogP of 12.06, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-2-[(2Z)-2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole is sourced from PubChem (CID 123703056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).