2-[(1E,3Z,5E,7Z)-7-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]-4-pyridin-4-ylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid

C36H38N3O4+ — CID 59038679

About 2-[(1E,3Z,5E,7Z)-7-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]-4-pyridin-4-ylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid

2-[(1E,3Z,5E,7Z)-7-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]-4-pyridin-4-ylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid (PubChem CID 59038679) has the molecular formula C36H38N3O4+ and a molecular weight of 576.72 g/mol. Its IUPAC name is 2-[(1E,3Z,5E,7Z)-7-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]-4-pyridin-4-ylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1E,3Z,5E,7Z)-7-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]-4-pyridin-4-ylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
• PubChem CID: 59038679
• Molecular Formula: C36H38N3O4+
• Molecular Weight: 576.72 g/mol
• Exact Mass: 576.29
• IUPAC Name: 2-[(1E,3Z,5E,7Z)-7-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]-4-pyridin-4-ylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
• SMILES: CN1/C(=C\C=C\C(=C\C=C\C2=[N+](C)c3ccc(C(=O)O)cc3C2(C)C)c2ccncc2)C(C)(C)c2cc(COO)ccc21
• InChI: InChI=1S/C36H37N3O4/c1-35(2)28-21-24(23-43-42)13-15-30(28)38(5)32(35)11-7-9-25(26-17-19-37-20-18-26)10-8-12-33-36(3,4)29-22-27(34(40)41)14-16-31(29)39(33)6/h7-22H,23H2,1-6H3,(H-,40,41,42)/p+1
• InChIKey: VQPGPNMXZZWRLQ-UHFFFAOYSA-O
• XLogP: 7.28
• TPSA: 85.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3Z,5E,7Z)-7-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]-4-pyridin-4-ylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?

The IUPAC name of 2-[(1E,3Z,5E,7Z)-7-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]-4-pyridin-4-ylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid (CID 59038679) is 2-[(1E,3Z,5E,7Z)-7-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]-4-pyridin-4-ylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid.

What is the SMILES notation for 2-[(1E,3Z,5E,7Z)-7-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]-4-pyridin-4-ylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?

The canonical SMILES for 2-[(1E,3Z,5E,7Z)-7-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]-4-pyridin-4-ylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid is CN1/C(=C\C=C\C(=C\C=C\C2=[N+](C)c3ccc(C(=O)O)cc3C2(C)C)c2ccncc2)C(C)(C)c2cc(COO)ccc21.

What is the InChIKey of 2-[(1E,3Z,5E,7Z)-7-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]-4-pyridin-4-ylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?

The InChIKey is VQPGPNMXZZWRLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H37N3O4/c1-35(2)28-21-24(23-43-42)13-15-30(28)38(5)32(35)11-7-9-25(26-17-19-37-20-18-26)10-8-12-33-36(3,4)29-22-27(34(40)41)14-16-31(29)39(33)6/h7-22H,23H2,1-6H3,(H-,40,41,42)/p+1.

What are the key properties of 2-[(1E,3Z,5E,7Z)-7-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]-4-pyridin-4-ylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid?

2-[(1E,3Z,5E,7Z)-7-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]-4-pyridin-4-ylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid has a molecular weight of 576.72 g/mol, XLogP of 7.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3Z,5E,7Z)-7-[5-(hydroperoxymethyl)-1,3,3-trimethylindol-2-ylidene]-4-pyridin-4-ylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid is sourced from PubChem (CID 59038679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).