(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylindole perchlorate

C40H45ClN2O4 — CID 44669539

About (2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylindole perchlorate

(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylindole perchlorate (PubChem CID 44669539) has the molecular formula C40H45ClN2O4 and a molecular weight of 653.26 g/mol. Its IUPAC name is (2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylindole perchlorate.

Molecular Properties

• Compound Name: (2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylindole perchlorate
• PubChem CID: 44669539
• Molecular Formula: C40H45ClN2O4
• Molecular Weight: 653.26 g/mol
• Exact Mass: 652.31
• IUPAC Name: (2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylindole perchlorate
• SMILES: CCC1(C)C(/C=C/C2=C(c3ccccc3)/C(=C/C=C3/N(C)c4ccccc4C3(C)CC)CCC2)=[N+](C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C40H45N2.ClHO4/c1-7-39(3)32-21-12-14-23-34(32)41(5)36(39)27-25-30-19-16-20-31(38(30)29-17-10-9-11-18-29)26-28-37-40(4,8-2)33-22-13-15-24-35(33)42(37)6;2-1(3,4)5/h9-15,17-18,21-28H,7-8,16,19-20H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: ROEVSZXBMMOJEV-UHFFFAOYSA-M
• XLogP: 5.15
• TPSA: 98.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.26
LogP ≤ 5	5.15
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 (2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylindole perchlorate?

The IUPAC name of (2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylindole perchlorate (CID 44669539) is (2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylindole perchlorate.

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

The canonical SMILES for (2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylindole perchlorate is CCC1(C)C(/C=C/C2=C(c3ccccc3)/C(=C/C=C3/N(C)c4ccccc4C3(C)CC)CCC2)=[N+](C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].

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

The InChIKey is ROEVSZXBMMOJEV-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H45N2.ClHO4/c1-7-39(3)32-21-12-14-23-34(32)41(5)36(39)27-25-30-19-16-20-31(38(30)29-17-10-9-11-18-29)26-28-37-40(4,8-2)33-22-13-15-24-35(33)42(37)6;2-1(3,4)5/h9-15,17-18,21-28H,7-8,16,19-20H2,1-6H3;(H,2,3,4,5)/q+1;/p-1.

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

(2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylindole perchlorate has a molecular weight of 653.26 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-ethyl-2-[(2E)-2-[3-[(E)-2-(3-ethyl-1,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-1,3-dimethylindole perchlorate is sourced from PubChem (CID 44669539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).