2-[3-benzyl-2-[3-[3-benzyl-1-(carboxymethyl)-3-methylbenzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3-methylbenzo[g]indol-1-yl]acetic acid

C47H41N2O4+ — CID 72569745

About 2-[3-benzyl-2-[3-[3-benzyl-1-(carboxymethyl)-3-methylbenzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3-methylbenzo[g]indol-1-yl]acetic acid

2-[3-benzyl-2-[3-[3-benzyl-1-(carboxymethyl)-3-methylbenzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3-methylbenzo[g]indol-1-yl]acetic acid (PubChem CID 72569745) has the molecular formula C47H41N2O4+ and a molecular weight of 697.86 g/mol. Its IUPAC name is 2-[3-benzyl-2-[3-[3-benzyl-1-(carboxymethyl)-3-methylbenzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3-methylbenzo[g]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-benzyl-2-[3-[3-benzyl-1-(carboxymethyl)-3-methylbenzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3-methylbenzo[g]indol-1-yl]acetic acid
• PubChem CID: 72569745
• Molecular Formula: C47H41N2O4+
• Molecular Weight: 697.86 g/mol
• Exact Mass: 697.31
• IUPAC Name: 2-[3-benzyl-2-[3-[3-benzyl-1-(carboxymethyl)-3-methylbenzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3-methylbenzo[g]indol-1-yl]acetic acid
• SMILES: CC1(Cc2ccccc2)C(=CC=CC2=[N+](CC(=O)O)c3c(ccc4ccccc34)C2(C)Cc2ccccc2)N(CC(=O)O)c2c1ccc1ccccc21
• InChI: InChI=1S/C47H40N2O4/c1-46(28-32-14-5-3-6-15-32)38-26-24-34-18-9-11-20-36(34)44(38)48(30-42(50)51)40(46)22-13-23-41-47(2,29-33-16-7-4-8-17-33)39-27-25-35-19-10-12-21-37(35)45(39)49(41)31-43(52)53/h3-27H,28-31H2,1-2H3,(H-,50,51,52,53)/p+1
• InChIKey: FAHHRAMPVZDHQA-UHFFFAOYSA-O
• XLogP: 9.22
• 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	697.86
LogP ≤ 5	9.22
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 2-[3-benzyl-2-[3-[3-benzyl-1-(carboxymethyl)-3-methylbenzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3-methylbenzo[g]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-benzyl-2-[3-[3-benzyl-1-(carboxymethyl)-3-methylbenzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3-methylbenzo[g]indol-1-yl]acetic acid (CID 72569745) is 2-[3-benzyl-2-[3-[3-benzyl-1-(carboxymethyl)-3-methylbenzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3-methylbenzo[g]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-benzyl-2-[3-[3-benzyl-1-(carboxymethyl)-3-methylbenzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3-methylbenzo[g]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-benzyl-2-[3-[3-benzyl-1-(carboxymethyl)-3-methylbenzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3-methylbenzo[g]indol-1-yl]acetic acid is CC1(Cc2ccccc2)C(=CC=CC2=[N+](CC(=O)O)c3c(ccc4ccccc34)C2(C)Cc2ccccc2)N(CC(=O)O)c2c1ccc1ccccc21.

What is the InChIKey of 2-[3-benzyl-2-[3-[3-benzyl-1-(carboxymethyl)-3-methylbenzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3-methylbenzo[g]indol-1-yl]acetic acid?

The InChIKey is FAHHRAMPVZDHQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H40N2O4/c1-46(28-32-14-5-3-6-15-32)38-26-24-34-18-9-11-20-36(34)44(38)48(30-42(50)51)40(46)22-13-23-41-47(2,29-33-16-7-4-8-17-33)39-27-25-35-19-10-12-21-37(35)45(39)49(41)31-43(52)53/h3-27H,28-31H2,1-2H3,(H-,50,51,52,53)/p+1.

What are the key properties of 2-[3-benzyl-2-[3-[3-benzyl-1-(carboxymethyl)-3-methylbenzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3-methylbenzo[g]indol-1-yl]acetic acid?

2-[3-benzyl-2-[3-[3-benzyl-1-(carboxymethyl)-3-methylbenzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3-methylbenzo[g]indol-1-yl]acetic acid has a molecular weight of 697.86 g/mol, XLogP of 9.22, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-benzyl-2-[3-[3-benzyl-1-(carboxymethyl)-3-methylbenzo[g]indol-1-ium-2-yl]prop-2-enylidene]-3-methylbenzo[g]indol-1-yl]acetic acid is sourced from PubChem (CID 72569745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).