5-chloro-2-[2-[3-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole

C48H61Cl2N3O3+2 — CID 174087829

About 5-chloro-2-[2-[3-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole

5-chloro-2-[2-[3-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole (PubChem CID 174087829) has the molecular formula C48H61Cl2N3O3+2 and a molecular weight of 798.94 g/mol. Its IUPAC name is 5-chloro-2-[2-[3-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole.

Molecular Properties

• Compound Name: 5-chloro-2-[2-[3-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole
• PubChem CID: 174087829
• Molecular Formula: C48H61Cl2N3O3+2
• Molecular Weight: 798.94 g/mol
• Exact Mass: 797.41
• IUPAC Name: 5-chloro-2-[2-[3-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole
• SMILES: COCCCN1C(=CC=C2CCC(C=CC3=[N+](CCCOC)c4ccc(Cl)cc4C3(C)C)=C2OC(c2cc[n+](C)cc2)C(C)(C)C)C(C)(C)c2cc(Cl)ccc21
• InChI: InChI=1S/C48H61Cl2N3O3/c1-46(2,3)45(35-23-27-51(8)28-24-35)56-44-33(15-21-42-47(4,5)38-31-36(49)17-19-40(38)52(42)25-11-29-54-9)13-14-34(44)16-22-43-48(6,7)39-32-37(50)18-20-41(39)53(43)26-12-30-55-10/h15-24,27-28,31-32,45H,11-14,25-26,29-30H2,1-10H3/q+2
• InChIKey: NECICIHQBLBUTD-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 37.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.94
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[3-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole?

The IUPAC name of 5-chloro-2-[2-[3-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole (CID 174087829) is 5-chloro-2-[2-[3-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole.

What is the SMILES notation for 5-chloro-2-[2-[3-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole?

The canonical SMILES for 5-chloro-2-[2-[3-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole is COCCCN1C(=CC=C2CCC(C=CC3=[N+](CCCOC)c4ccc(Cl)cc4C3(C)C)=C2OC(c2cc[n+](C)cc2)C(C)(C)C)C(C)(C)c2cc(Cl)ccc21.

What is the InChIKey of 5-chloro-2-[2-[3-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole?

The InChIKey is NECICIHQBLBUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61Cl2N3O3/c1-46(2,3)45(35-23-27-51(8)28-24-35)56-44-33(15-21-42-47(4,5)38-31-36(49)17-19-40(38)52(42)25-11-29-54-9)13-14-34(44)16-22-43-48(6,7)39-32-37(50)18-20-41(39)53(43)26-12-30-55-10/h15-24,27-28,31-32,45H,11-14,25-26,29-30H2,1-10H3/q+2.

What are the key properties of 5-chloro-2-[2-[3-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole?

5-chloro-2-[2-[3-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole has a molecular weight of 798.94 g/mol, XLogP of 11.28, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[2-[3-[2-[5-chloro-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[2,2-dimethyl-1-(1-methylpyridin-1-ium-4-yl)propoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole is sourced from PubChem (CID 174087829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).