(2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[cyclopentyl-(1-methylpyridin-1-ium-4-yl)methoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole-5-carboxylic acid

C51H63N3O7+2 — CID 157208283

About (2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[cyclopentyl-(1-methylpyridin-1-ium-4-yl)methoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole-5-carboxylic acid

(2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[cyclopentyl-(1-methylpyridin-1-ium-4-yl)methoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole-5-carboxylic acid (PubChem CID 157208283) has the molecular formula C51H63N3O7+2 and a molecular weight of 830.08 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[cyclopentyl-(1-methylpyridin-1-ium-4-yl)methoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole-5-carboxylic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[cyclopentyl-(1-methylpyridin-1-ium-4-yl)methoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole-5-carboxylic acid
• PubChem CID: 157208283
• Molecular Formula: C51H63N3O7+2
• Molecular Weight: 830.08 g/mol
• Exact Mass: 829.47
• IUPAC Name: (2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[cyclopentyl-(1-methylpyridin-1-ium-4-yl)methoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole-5-carboxylic acid
• SMILES: COCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCOC)c4ccc(C(=O)O)cc4C3(C)C)=C2OC(c2cc[n+](C)cc2)C2CCCC2)C(C)(C)c2cc(C(=O)O)ccc21
• InChI: InChI=1S/C51H61N3O7/c1-50(2)40-32-38(48(55)56)16-20-42(40)53(26-10-30-59-6)44(50)22-18-35-14-15-36(47(35)61-46(34-12-8-9-13-34)37-24-28-52(5)29-25-37)19-23-45-51(3,4)41-33-39(49(57)58)17-21-43(41)54(45)27-11-31-60-7/h16-25,28-29,32-34,46H,8-15,26-27,30-31H2,1-7H3/p+2
• InChIKey: MGCGLUKULOFJPV-UHFFFAOYSA-P
• XLogP: 9.52
• TPSA: 112.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.08
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[cyclopentyl-(1-methylpyridin-1-ium-4-yl)methoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole-5-carboxylic acid?

The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[cyclopentyl-(1-methylpyridin-1-ium-4-yl)methoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole-5-carboxylic acid (CID 157208283) is (2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[cyclopentyl-(1-methylpyridin-1-ium-4-yl)methoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole-5-carboxylic acid.

What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[cyclopentyl-(1-methylpyridin-1-ium-4-yl)methoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole-5-carboxylic acid?

The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[cyclopentyl-(1-methylpyridin-1-ium-4-yl)methoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole-5-carboxylic acid is COCCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCCOC)c4ccc(C(=O)O)cc4C3(C)C)=C2OC(c2cc[n+](C)cc2)C2CCCC2)C(C)(C)c2cc(C(=O)O)ccc21.

What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[cyclopentyl-(1-methylpyridin-1-ium-4-yl)methoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole-5-carboxylic acid?

The InChIKey is MGCGLUKULOFJPV-UHFFFAOYSA-P. The full InChI is InChI=1S/C51H61N3O7/c1-50(2)40-32-38(48(55)56)16-20-42(40)53(26-10-30-59-6)44(50)22-18-35-14-15-36(47(35)61-46(34-12-8-9-13-34)37-24-28-52(5)29-25-37)19-23-45-51(3,4)41-33-39(49(57)58)17-21-43(41)54(45)27-11-31-60-7/h16-25,28-29,32-34,46H,8-15,26-27,30-31H2,1-7H3/p+2.

What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[cyclopentyl-(1-methylpyridin-1-ium-4-yl)methoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole-5-carboxylic acid?

(2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[cyclopentyl-(1-methylpyridin-1-ium-4-yl)methoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole-5-carboxylic acid has a molecular weight of 830.08 g/mol, XLogP of 9.52, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-1-(3-methoxypropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-[cyclopentyl-(1-methylpyridin-1-ium-4-yl)methoxy]cyclopent-2-en-1-ylidene]ethylidene]-1-(3-methoxypropyl)-3,3-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 157208283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).