(2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-phenylethyl)indole-5-carboxylic acid

C48H48ClN2O4+ — CID 23639272

About (2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-phenylethyl)indole-5-carboxylic acid

(2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-phenylethyl)indole-5-carboxylic acid (PubChem CID 23639272) has the molecular formula C48H48ClN2O4+ and a molecular weight of 752.38 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-phenylethyl)indole-5-carboxylic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-phenylethyl)indole-5-carboxylic acid
• PubChem CID: 23639272
• Molecular Formula: C48H48ClN2O4+
• Molecular Weight: 752.38 g/mol
• Exact Mass: 751.33
• IUPAC Name: (2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-phenylethyl)indole-5-carboxylic acid
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCc4ccccc4)c4ccc(C(=O)O)cc4C3(C)C)CCC2)=[N+](CCc2ccccc2)c2ccc(C(=O)O)cc21
• InChI: InChI=1S/C48H47ClN2O4/c1-47(2)38-30-36(45(52)53)18-22-40(38)50(28-26-32-12-7-5-8-13-32)42(47)24-20-34-16-11-17-35(44(34)49)21-25-43-48(3,4)39-31-37(46(54)55)19-23-41(39)51(43)29-27-33-14-9-6-10-15-33/h5-10,12-15,18-25,30-31H,11,16-17,26-29H2,1-4H3,(H-,52,53,54,55)/p+1
• InChIKey: LGPDPVYPCFWFJI-UHFFFAOYSA-O
• XLogP: 10.79
• TPSA: 80.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.38
LogP ≤ 5	10.79
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-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-phenylethyl)indole-5-carboxylic acid?

The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-phenylethyl)indole-5-carboxylic acid (CID 23639272) is (2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-phenylethyl)indole-5-carboxylic acid.

What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-phenylethyl)indole-5-carboxylic acid?

The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-phenylethyl)indole-5-carboxylic acid is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCc4ccccc4)c4ccc(C(=O)O)cc4C3(C)C)CCC2)=[N+](CCc2ccccc2)c2ccc(C(=O)O)cc21.

What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-phenylethyl)indole-5-carboxylic acid?

The InChIKey is LGPDPVYPCFWFJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H47ClN2O4/c1-47(2)38-30-36(45(52)53)18-22-40(38)50(28-26-32-12-7-5-8-13-32)42(47)24-20-34-16-11-17-35(44(34)49)21-25-43-48(3,4)39-31-37(46(54)55)19-23-41(39)51(43)29-27-33-14-9-6-10-15-33/h5-10,12-15,18-25,30-31H,11,16-17,26-29H2,1-4H3,(H-,52,53,54,55)/p+1.

What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-phenylethyl)indole-5-carboxylic acid?

(2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-phenylethyl)indole-5-carboxylic acid has a molecular weight of 752.38 g/mol, XLogP of 10.79, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[3-[(E)-2-[5-carboxy-3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(2-phenylethyl)indole-5-carboxylic acid is sourced from PubChem (CID 23639272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).