2-[2-[2-chloro-3-[2-(5-formyloxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid

C35H38ClN2O4+ — CID 123974886

About 2-[2-[2-chloro-3-[2-(5-formyloxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid

2-[2-[2-chloro-3-[2-(5-formyloxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid (PubChem CID 123974886) has the molecular formula C35H38ClN2O4+ and a molecular weight of 586.15 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-(5-formyloxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[2-chloro-3-[2-(5-formyloxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid
• PubChem CID: 123974886
• Molecular Formula: C35H38ClN2O4+
• Molecular Weight: 586.15 g/mol
• Exact Mass: 585.25
• IUPAC Name: 2-[2-[2-chloro-3-[2-(5-formyloxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid
• SMILES: CC1CC(=CC=C2N(C)c3ccc(C(=O)O)cc3C2(C)C)C(Cl)=C(C=CC2=[N+](C)c3ccc(OC=O)cc3C2(C)C)C1
• InChI: InChI=1S/C35H37ClN2O4/c1-21-16-22(9-14-30-34(2,3)26-18-24(33(40)41)8-12-28(26)37(30)6)32(36)23(17-21)10-15-31-35(4,5)27-19-25(42-20-39)11-13-29(27)38(31)7/h8-15,18-21H,16-17H2,1-7H3/p+1
• InChIKey: SDZWYEXLLWHLJC-UHFFFAOYSA-O
• XLogP: 7.64
• TPSA: 69.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.15
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-chloro-3-[2-(5-formyloxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid (CID 123974886) is 2-[2-[2-chloro-3-[2-(5-formyloxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid.

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

The canonical SMILES for 2-[2-[2-chloro-3-[2-(5-formyloxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid is CC1CC(=CC=C2N(C)c3ccc(C(=O)O)cc3C2(C)C)C(Cl)=C(C=CC2=[N+](C)c3ccc(OC=O)cc3C2(C)C)C1.

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

The InChIKey is SDZWYEXLLWHLJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H37ClN2O4/c1-21-16-22(9-14-30-34(2,3)26-18-24(33(40)41)8-12-28(26)37(30)6)32(36)23(17-21)10-15-31-35(4,5)27-19-25(42-20-39)11-13-29(27)38(31)7/h8-15,18-21H,16-17H2,1-7H3/p+1.

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

2-[2-[2-chloro-3-[2-(5-formyloxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid has a molecular weight of 586.15 g/mol, XLogP of 7.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-chloro-3-[2-(5-formyloxy-1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-methylcyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole-5-carboxylic acid is sourced from PubChem (CID 123974886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).