2-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]acetic acid

C54H47N2O2+ — CID 163782720

About 2-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]acetic acid

2-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]acetic acid (PubChem CID 163782720) has the molecular formula C54H47N2O2+ and a molecular weight of 755.98 g/mol. Its IUPAC name is 2-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]acetic acid
• PubChem CID: 163782720
• Molecular Formula: C54H47N2O2+
• Molecular Weight: 755.98 g/mol
• Exact Mass: 755.36
• IUPAC Name: 2-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]acetic acid
• SMILES: CN1C(=CC=CC=CC2=[N+](CC(=O)O)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(Cc2ccccc2)(Cc2ccccc2)c2c1ccc1ccccc21
• InChI: InChI=1S/C54H46N2O2/c1-53(35-39-19-7-3-8-20-39)48(56(38-50(57)58)47-34-32-42-25-15-17-27-44(42)51(47)53)29-13-6-14-30-49-54(36-40-21-9-4-10-22-40,37-41-23-11-5-12-24-41)52-45-28-18-16-26-43(45)31-33-46(52)55(49)2/h3-34H,35-38H2,1-2H3/p+1
• InChIKey: MPXYTWSTHMYQPP-UHFFFAOYSA-O
• XLogP: 11.55
• TPSA: 43.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.98
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]acetic acid?

The IUPAC name of 2-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]acetic acid (CID 163782720) is 2-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]acetic acid.

What is the SMILES notation for 2-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]acetic acid?

The canonical SMILES for 2-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]acetic acid is CN1C(=CC=CC=CC2=[N+](CC(=O)O)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(Cc2ccccc2)(Cc2ccccc2)c2c1ccc1ccccc21.

What is the InChIKey of 2-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]acetic acid?

The InChIKey is MPXYTWSTHMYQPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H46N2O2/c1-53(35-39-19-7-3-8-20-39)48(56(38-50(57)58)47-34-32-42-25-15-17-27-44(42)51(47)53)29-13-6-14-30-49-54(36-40-21-9-4-10-22-40,37-41-23-11-5-12-24-41)52-45-28-18-16-26-43(45)31-33-46(52)55(49)2/h3-34H,35-38H2,1-2H3/p+1.

What are the key properties of 2-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]acetic acid?

2-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]acetic acid has a molecular weight of 755.98 g/mol, XLogP of 11.55, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-benzyl-2-[5-(1,1-dibenzyl-3-methylbenzo[e]indol-2-ylidene)penta-1,3-dienyl]-1-methylbenzo[e]indol-3-ium-3-yl]acetic acid is sourced from PubChem (CID 163782720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).