[2-[2-[2-chloro-3-[2-[1-ethyl-5-(methoxymethoxy)-3,3,6-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3,6-trimethylindol-1-ium-5-yl] acetate

C40H50ClN2O4+ — CID 74064157

About [2-[2-[2-chloro-3-[2-[1-ethyl-5-(methoxymethoxy)-3,3,6-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3,6-trimethylindol-1-ium-5-yl] acetate

[2-[2-[2-chloro-3-[2-[1-ethyl-5-(methoxymethoxy)-3,3,6-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3,6-trimethylindol-1-ium-5-yl] acetate (PubChem CID 74064157) has the molecular formula C40H50ClN2O4+ and a molecular weight of 658.30 g/mol. Its IUPAC name is [2-[2-[2-chloro-3-[2-[1-ethyl-5-(methoxymethoxy)-3,3,6-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3,6-trimethylindol-1-ium-5-yl] acetate.

Molecular Properties

• Compound Name: [2-[2-[2-chloro-3-[2-[1-ethyl-5-(methoxymethoxy)-3,3,6-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3,6-trimethylindol-1-ium-5-yl] acetate
• PubChem CID: 74064157
• Molecular Formula: C40H50ClN2O4+
• Molecular Weight: 658.30 g/mol
• Exact Mass: 657.35
• IUPAC Name: [2-[2-[2-chloro-3-[2-[1-ethyl-5-(methoxymethoxy)-3,3,6-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3,6-trimethylindol-1-ium-5-yl] acetate
• SMILES: CCN1C(=CC=C2CCCC(C=CC3=[N+](CC)c4cc(C)c(OC(C)=O)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(OCOC)c(C)cc21
• InChI: InChI=1S/C40H50ClN2O4/c1-11-42-32-20-25(3)34(46-24-45-10)22-30(32)39(6,7)36(42)18-16-28-14-13-15-29(38(28)41)17-19-37-40(8,9)31-23-35(47-27(5)44)26(4)21-33(31)43(37)12-2/h16-23H,11-15,24H2,1-10H3/q+1
• InChIKey: SOUUQJOYMDMWTC-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 51.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.30
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'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-(methoxymethoxy)-3,3,6-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3,6-trimethylindol-1-ium-5-yl] acetate?

The IUPAC name of [2-[2-[2-chloro-3-[2-[1-ethyl-5-(methoxymethoxy)-3,3,6-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3,6-trimethylindol-1-ium-5-yl] acetate (CID 74064157) is [2-[2-[2-chloro-3-[2-[1-ethyl-5-(methoxymethoxy)-3,3,6-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3,6-trimethylindol-1-ium-5-yl] acetate.

What is the SMILES notation for [2-[2-[2-chloro-3-[2-[1-ethyl-5-(methoxymethoxy)-3,3,6-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3,6-trimethylindol-1-ium-5-yl] acetate?

The canonical SMILES for [2-[2-[2-chloro-3-[2-[1-ethyl-5-(methoxymethoxy)-3,3,6-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3,6-trimethylindol-1-ium-5-yl] acetate is CCN1C(=CC=C2CCCC(C=CC3=[N+](CC)c4cc(C)c(OC(C)=O)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(OCOC)c(C)cc21.

What is the InChIKey of [2-[2-[2-chloro-3-[2-[1-ethyl-5-(methoxymethoxy)-3,3,6-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3,6-trimethylindol-1-ium-5-yl] acetate?

The InChIKey is SOUUQJOYMDMWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50ClN2O4/c1-11-42-32-20-25(3)34(46-24-45-10)22-30(32)39(6,7)36(42)18-16-28-14-13-15-29(38(28)41)17-19-37-40(8,9)31-23-35(47-27(5)44)26(4)21-33(31)43(37)12-2/h16-23H,11-15,24H2,1-10H3/q+1.

What are the key properties of [2-[2-[2-chloro-3-[2-[1-ethyl-5-(methoxymethoxy)-3,3,6-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3,6-trimethylindol-1-ium-5-yl] acetate?

[2-[2-[2-chloro-3-[2-[1-ethyl-5-(methoxymethoxy)-3,3,6-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3,6-trimethylindol-1-ium-5-yl] acetate has a molecular weight of 658.30 g/mol, XLogP of 9.47, 9 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-(methoxymethoxy)-3,3,6-trimethylindol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1-ethyl-3,3,6-trimethylindol-1-ium-5-yl] acetate is sourced from PubChem (CID 74064157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).