2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(1-methoxyethyl)-3,3-dimethylindole

C35H42ClN2O+ — CID 173494236

About 2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(1-methoxyethyl)-3,3-dimethylindole

2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(1-methoxyethyl)-3,3-dimethylindole (PubChem CID 173494236) has the molecular formula C35H42ClN2O+ and a molecular weight of 542.19 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(1-methoxyethyl)-3,3-dimethylindole.

Molecular Properties

• Compound Name: 2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(1-methoxyethyl)-3,3-dimethylindole
• PubChem CID: 173494236
• Molecular Formula: C35H42ClN2O+
• Molecular Weight: 542.19 g/mol
• Exact Mass: 541.30
• IUPAC Name: 2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(1-methoxyethyl)-3,3-dimethylindole
• SMILES: CC[N+]1=C(C=CC2=C(Cl)C(=CC=C3N(C(C)OC)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C35H42ClN2O/c1-8-37-29-18-11-9-16-27(29)34(3,4)31(37)22-20-25-14-13-15-26(33(25)36)21-23-32-35(5,6)28-17-10-12-19-30(28)38(32)24(2)39-7/h9-12,16-24H,8,13-15H2,1-7H3/q+1
• InChIKey: POBNRSRBWFBSSW-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 15.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.19
LogP ≤ 5	8.92
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-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(1-methoxyethyl)-3,3-dimethylindole?

The IUPAC name of 2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(1-methoxyethyl)-3,3-dimethylindole (CID 173494236) is 2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(1-methoxyethyl)-3,3-dimethylindole.

What is the SMILES notation for 2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(1-methoxyethyl)-3,3-dimethylindole?

The canonical SMILES for 2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(1-methoxyethyl)-3,3-dimethylindole is CC[N+]1=C(C=CC2=C(Cl)C(=CC=C3N(C(C)OC)c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(1-methoxyethyl)-3,3-dimethylindole?

The InChIKey is POBNRSRBWFBSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN2O/c1-8-37-29-18-11-9-16-27(29)34(3,4)31(37)22-20-25-14-13-15-26(33(25)36)21-23-32-35(5,6)28-17-10-12-19-30(28)38(32)24(2)39-7/h9-12,16-24H,8,13-15H2,1-7H3/q+1.

What are the key properties of 2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(1-methoxyethyl)-3,3-dimethylindole?

2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(1-methoxyethyl)-3,3-dimethylindole has a molecular weight of 542.19 g/mol, XLogP of 8.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-chloro-3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(1-methoxyethyl)-3,3-dimethylindole is sourced from PubChem (CID 173494236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).