2-[2-[3-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]ethyl acetate

C31H37N2O4+ — CID 100988327

About 2-[2-[3-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]ethyl acetate

2-[2-[3-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]ethyl acetate (PubChem CID 100988327) has the molecular formula C31H37N2O4+ and a molecular weight of 501.65 g/mol. Its IUPAC name is 2-[2-[3-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]ethyl acetate.

Molecular Properties

• Compound Name: 2-[2-[3-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]ethyl acetate
• PubChem CID: 100988327
• Molecular Formula: C31H37N2O4+
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.27
• IUPAC Name: 2-[2-[3-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]ethyl acetate
• SMILES: CC(=O)OCCN1C(=CC=CC2=[N+](CCOC(C)=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C31H37N2O4/c1-22(34)36-20-18-32-26-14-9-7-12-24(26)30(3,4)28(32)16-11-17-29-31(5,6)25-13-8-10-15-27(25)33(29)19-21-37-23(2)35/h7-17H,18-21H2,1-6H3/q+1
• InChIKey: DVQDXXWDZUIEGC-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 58.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]ethyl acetate?

The IUPAC name of 2-[2-[3-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]ethyl acetate (CID 100988327) is 2-[2-[3-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]ethyl acetate.

What is the SMILES notation for 2-[2-[3-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]ethyl acetate?

The canonical SMILES for 2-[2-[3-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]ethyl acetate is CC(=O)OCCN1C(=CC=CC2=[N+](CCOC(C)=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[2-[3-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]ethyl acetate?

The InChIKey is DVQDXXWDZUIEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N2O4/c1-22(34)36-20-18-32-26-14-9-7-12-24(26)30(3,4)28(32)16-11-17-29-31(5,6)25-13-8-10-15-27(25)33(29)19-21-37-23(2)35/h7-17H,18-21H2,1-6H3/q+1.

What are the key properties of 2-[2-[3-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]ethyl acetate?

2-[2-[3-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]ethyl acetate has a molecular weight of 501.65 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[1-(2-acetyloxyethyl)-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]ethyl acetate is sourced from PubChem (CID 100988327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).