[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-ethyl-5-methoxy-7-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-7-(2-methoxyethyl)-3,3-dimethylindol-5-yl]methanol

C42H56ClN2O4+ — CID 58647233

About [(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-ethyl-5-methoxy-7-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-7-(2-methoxyethyl)-3,3-dimethylindol-5-yl]methanol

[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-ethyl-5-methoxy-7-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-7-(2-methoxyethyl)-3,3-dimethylindol-5-yl]methanol (PubChem CID 58647233) has the molecular formula C42H56ClN2O4+ and a molecular weight of 688.37 g/mol. Its IUPAC name is [(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-ethyl-5-methoxy-7-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-7-(2-methoxyethyl)-3,3-dimethylindol-5-yl]methanol.

Molecular Properties

• Compound Name: [(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-ethyl-5-methoxy-7-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-7-(2-methoxyethyl)-3,3-dimethylindol-5-yl]methanol
• PubChem CID: 58647233
• Molecular Formula: C42H56ClN2O4+
• Molecular Weight: 688.37 g/mol
• Exact Mass: 687.39
• IUPAC Name: [(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-ethyl-5-methoxy-7-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-7-(2-methoxyethyl)-3,3-dimethylindol-5-yl]methanol
• SMILES: CCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CC)c4c(CCOC)cc(OC)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(CO)cc(CCOC)c21
• InChI: InChI=1S/C42H56ClN2O4/c1-10-44-36(41(3,4)34-24-28(27-46)23-31(39(34)44)19-21-47-7)17-15-29-13-12-14-30(38(29)43)16-18-37-42(5,6)35-26-33(49-9)25-32(20-22-48-8)40(35)45(37)11-2/h15-18,23-26,46H,10-14,19-22,27H2,1-9H3/q+1
• InChIKey: BLTSXRQAYFWWGY-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 54.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.37
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	1
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 [(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-ethyl-5-methoxy-7-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-7-(2-methoxyethyl)-3,3-dimethylindol-5-yl]methanol?

The IUPAC name of [(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-ethyl-5-methoxy-7-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-7-(2-methoxyethyl)-3,3-dimethylindol-5-yl]methanol (CID 58647233) is [(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-ethyl-5-methoxy-7-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-7-(2-methoxyethyl)-3,3-dimethylindol-5-yl]methanol.

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

The canonical SMILES for [(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-ethyl-5-methoxy-7-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-7-(2-methoxyethyl)-3,3-dimethylindol-5-yl]methanol is CCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CC)c4c(CCOC)cc(OC)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(CO)cc(CCOC)c21.

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

The InChIKey is BLTSXRQAYFWWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56ClN2O4/c1-10-44-36(41(3,4)34-24-28(27-46)23-31(39(34)44)19-21-47-7)17-15-29-13-12-14-30(38(29)43)16-18-37-42(5,6)35-26-33(49-9)25-32(20-22-48-8)40(35)45(37)11-2/h15-18,23-26,46H,10-14,19-22,27H2,1-9H3/q+1.

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

[(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-ethyl-5-methoxy-7-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-7-(2-methoxyethyl)-3,3-dimethylindol-5-yl]methanol has a molecular weight of 688.37 g/mol, XLogP of 8.82, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[(2E)-2-[2-chloro-3-[(E)-2-[1-ethyl-5-methoxy-7-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-7-(2-methoxyethyl)-3,3-dimethylindol-5-yl]methanol is sourced from PubChem (CID 58647233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).