(2E)-2-[2-[3-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid

C34H37N2O4+ — CID 91869885

About (2E)-2-[2-[3-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid

(2E)-2-[2-[3-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid (PubChem CID 91869885) has the molecular formula C34H37N2O4+ and a molecular weight of 537.68 g/mol. Its IUPAC name is (2E)-2-[2-[3-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid.

Molecular Properties

• Compound Name: (2E)-2-[2-[3-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid
• PubChem CID: 91869885
• Molecular Formula: C34H37N2O4+
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.27
• IUPAC Name: (2E)-2-[2-[3-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid
• SMILES: CC1=C(/C=C/C2=[N+](C)c3ccc(C(=O)O)cc3C2(C)C)CCC1=C/C=C1/N(C)c2ccc(C(=O)O)cc2C1(C)C
• InChI: InChI=1S/C34H36N2O4/c1-20-21(12-16-29-33(2,3)25-18-23(31(37)38)10-14-27(25)35(29)6)8-9-22(20)13-17-30-34(4,5)26-19-24(32(39)40)11-15-28(26)36(30)7/h10-19H,8-9H2,1-7H3,(H-,37,38,39,40)/p+1
• InChIKey: KCBXTWDZTLNZPM-UHFFFAOYSA-O
• XLogP: 6.99
• TPSA: 80.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[3-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid?

The IUPAC name of (2E)-2-[2-[3-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid (CID 91869885) is (2E)-2-[2-[3-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid.

What is the SMILES notation for (2E)-2-[2-[3-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid?

The canonical SMILES for (2E)-2-[2-[3-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid is CC1=C(/C=C/C2=[N+](C)c3ccc(C(=O)O)cc3C2(C)C)CCC1=C/C=C1/N(C)c2ccc(C(=O)O)cc2C1(C)C.

What is the InChIKey of (2E)-2-[2-[3-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid?

The InChIKey is KCBXTWDZTLNZPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H36N2O4/c1-20-21(12-16-29-33(2,3)25-18-23(31(37)38)10-14-27(25)35(29)6)8-9-22(20)13-17-30-34(4,5)26-19-24(32(39)40)11-15-28(26)36(30)7/h10-19H,8-9H2,1-7H3,(H-,37,38,39,40)/p+1.

What are the key properties of (2E)-2-[2-[3-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid?

(2E)-2-[2-[3-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid has a molecular weight of 537.68 g/mol, XLogP of 6.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2-[3-[(E)-2-(5-carboxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-2-methylcyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid is sourced from PubChem (CID 91869885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).