3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid

C37H37N2O4+ — CID 54674344

About 3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid

3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid (PubChem CID 54674344) has the molecular formula C37H37N2O4+ and a molecular weight of 573.71 g/mol. Its IUPAC name is 3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
• PubChem CID: 54674344
• Molecular Formula: C37H37N2O4+
• Molecular Weight: 573.71 g/mol
• Exact Mass: 573.27
• IUPAC Name: 3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
• SMILES: CC1(C)C(/C=C/C=C2\N(CCC(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)O)c2ccc3ccccc3c21
• InChI: InChI=1S/C37H36N2O4/c1-36(2)30(38(22-20-32(40)41)28-18-16-24-10-5-7-12-26(24)34(28)36)14-9-15-31-37(3,4)35-27-13-8-6-11-25(27)17-19-29(35)39(31)23-21-33(42)43/h5-19H,20-23H2,1-4H3,(H-,40,41,42,43)/p+1
• InChIKey: IYJAVQBAWWZWCY-UHFFFAOYSA-O
• XLogP: 7.56
• TPSA: 80.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.71
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid?

The IUPAC name of 3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid (CID 54674344) is 3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid.

What is the SMILES notation for 3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid?

The canonical SMILES for 3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid is CC1(C)C(/C=C/C=C2\N(CCC(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)O)c2ccc3ccccc3c21.

What is the InChIKey of 3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid?

The InChIKey is IYJAVQBAWWZWCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H36N2O4/c1-36(2)30(38(22-20-32(40)41)28-18-16-24-10-5-7-12-26(24)34(28)36)14-9-15-31-37(3,4)35-27-13-8-6-11-25(27)17-19-29(35)39(31)23-21-33(42)43/h5-19H,20-23H2,1-4H3,(H-,40,41,42,43)/p+1.

What are the key properties of 3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid?

3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid has a molecular weight of 573.71 g/mol, XLogP of 7.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid is sourced from PubChem (CID 54674344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).