2-[2-[2-chloro-3-[2-[1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindole

C40H52ClN2O4+ — CID 76609826

About 2-[2-[2-chloro-3-[2-[1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindole

2-[2-[2-chloro-3-[2-[1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindole (PubChem CID 76609826) has the molecular formula C40H52ClN2O4+ and a molecular weight of 660.32 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-[1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindole.

Molecular Properties

• Compound Name: 2-[2-[2-chloro-3-[2-[1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindole
• PubChem CID: 76609826
• Molecular Formula: C40H52ClN2O4+
• Molecular Weight: 660.32 g/mol
• Exact Mass: 659.36
• IUPAC Name: 2-[2-[2-chloro-3-[2-[1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindole
• SMILES: CCN1C(=CC=C2CCCC(C=CC3=[N+](CC)c4c(COC)cc(OC)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(OC)cc(COC)c21
• InChI: InChI=1S/C40H52ClN2O4/c1-11-42-34(39(3,4)32-22-30(46-9)20-28(24-44-7)37(32)42)18-16-26-14-13-15-27(36(26)41)17-19-35-40(5,6)33-23-31(47-10)21-29(25-45-8)38(33)43(35)12-2/h16-23H,11-15,24-25H2,1-10H3/q+1
• InChIKey: NPPMKSRNPPCOFZ-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 43.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.32
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-5-methoxy-7-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindole?

The IUPAC name of 2-[2-[2-chloro-3-[2-[1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindole (CID 76609826) is 2-[2-[2-chloro-3-[2-[1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindole.

What is the SMILES notation for 2-[2-[2-chloro-3-[2-[1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindole?

The canonical SMILES for 2-[2-[2-chloro-3-[2-[1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindole is CCN1C(=CC=C2CCCC(C=CC3=[N+](CC)c4c(COC)cc(OC)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(OC)cc(COC)c21.

What is the InChIKey of 2-[2-[2-chloro-3-[2-[1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindole?

The InChIKey is NPPMKSRNPPCOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52ClN2O4/c1-11-42-34(39(3,4)32-22-30(46-9)20-28(24-44-7)37(32)42)18-16-26-14-13-15-27(36(26)41)17-19-35-40(5,6)33-23-31(47-10)21-29(25-45-8)38(33)43(35)12-2/h16-23H,11-15,24-25H2,1-10H3/q+1.

What are the key properties of 2-[2-[2-chloro-3-[2-[1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindole?

2-[2-[2-chloro-3-[2-[1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindole has a molecular weight of 660.32 g/mol, XLogP of 9.25, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-chloro-3-[2-[1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-5-methoxy-7-(methoxymethyl)-3,3-dimethylindole is sourced from PubChem (CID 76609826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).