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

C47H43N2O4+ — CID 59816287

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

3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-3-yl]propanoic acid (PubChem CID 59816287) has the molecular formula C47H43N2O4+ and a molecular weight of 699.87 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-3-yl]propanoic acid
• PubChem CID: 59816287
• Molecular Formula: C47H43N2O4+
• Molecular Weight: 699.87 g/mol
• Exact Mass: 699.32
• IUPAC Name: 3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-3-yl]propanoic acid
• SMILES: CC1(C)C(/C=C/C=C2/N(CCC(=O)O)c3ccc4ccccc4c3C2(C)Cc2ccc3ccccc3c2)=[N+](CCC(=O)O)c2ccc3ccccc3c21
• InChI: InChI=1S/C47H42N2O4/c1-46(2)40(48(27-25-42(50)51)38-23-21-33-12-6-8-15-36(33)44(38)46)17-10-18-41-47(3,30-31-19-20-32-11-4-5-14-35(32)29-31)45-37-16-9-7-13-34(37)22-24-39(45)49(41)28-26-43(52)53/h4-24,29H,25-28,30H2,1-3H3,(H-,50,51,52,53)/p+1
• InChIKey: ZUAICLIGBVCINP-UHFFFAOYSA-O
• XLogP: 9.93
• TPSA: 80.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.87
LogP ≤ 5	9.93
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-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-3-yl]propanoic acid?

The IUPAC name of 3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-3-yl]propanoic acid (CID 59816287) is 3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-3-yl]propanoic acid is CC1(C)C(/C=C/C=C2/N(CCC(=O)O)c3ccc4ccccc4c3C2(C)Cc2ccc3ccccc3c2)=[N+](CCC(=O)O)c2ccc3ccccc3c21.

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

The InChIKey is ZUAICLIGBVCINP-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H42N2O4/c1-46(2)40(48(27-25-42(50)51)38-23-21-33-12-6-8-15-36(33)44(38)46)17-10-18-41-47(3,30-31-19-20-32-11-4-5-14-35(32)29-31)45-37-16-9-7-13-34(37)22-24-39(45)49(41)28-26-43(52)53/h4-24,29H,25-28,30H2,1-3H3,(H-,50,51,52,53)/p+1.

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

3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-3-yl]propanoic acid has a molecular weight of 699.87 g/mol, XLogP of 9.93, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(E)-3-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methyl-1-(naphthalen-2-ylmethyl)benzo[e]indol-3-yl]propanoic acid is sourced from PubChem (CID 59816287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).