6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid

C57H59N2O4+ — CID 72526432

About 6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid

6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid (PubChem CID 72526432) has the molecular formula C57H59N2O4+ and a molecular weight of 836.11 g/mol. Its IUPAC name is 6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid
• PubChem CID: 72526432
• Molecular Formula: C57H59N2O4+
• Molecular Weight: 836.11 g/mol
• Exact Mass: 835.45
• IUPAC Name: 6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid
• SMILES: CC1(Cc2ccccc2)C(=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4ccccc4c3C2(C)Cc2ccccc2)N(CCCCCC(=O)O)c2ccc3ccccc3c21
• InChI: InChI=1S/C57H58N2O4/c1-56(40-42-22-8-3-9-23-42)50(58(38-20-6-14-32-52(60)61)48-36-34-44-26-16-18-28-46(44)54(48)56)30-12-5-13-31-51-57(2,41-43-24-10-4-11-25-43)55-47-29-19-17-27-45(47)35-37-49(55)59(51)39-21-7-15-33-53(62)63/h3-5,8-13,16-19,22-31,34-37H,6-7,14-15,20-21,32-33,38-41H2,1-2H3,(H-,60,61,62,63)/p+1
• InChIKey: RLHBNGFXXGRIKL-UHFFFAOYSA-O
• XLogP: 12.90
• TPSA: 80.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.11
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid?

The IUPAC name of 6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid (CID 72526432) is 6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid.

What is the SMILES notation for 6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid?

The canonical SMILES for 6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid is CC1(Cc2ccccc2)C(=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc4ccccc4c3C2(C)Cc2ccccc2)N(CCCCCC(=O)O)c2ccc3ccccc3c21.

What is the InChIKey of 6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid?

The InChIKey is RLHBNGFXXGRIKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H58N2O4/c1-56(40-42-22-8-3-9-23-42)50(58(38-20-6-14-32-52(60)61)48-36-34-44-26-16-18-28-46(44)54(48)56)30-12-5-13-31-51-57(2,41-43-24-10-4-11-25-43)55-47-29-19-17-27-45(47)35-37-49(55)59(51)39-21-7-15-33-53(62)63/h3-5,8-13,16-19,22-31,34-37H,6-7,14-15,20-21,32-33,38-41H2,1-2H3,(H-,60,61,62,63)/p+1.

What are the key properties of 6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid?

6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid has a molecular weight of 836.11 g/mol, XLogP of 12.90, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-benzyl-2-[5-[1-benzyl-3-(5-carboxypentyl)-1-methylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indol-3-yl]hexanoic acid is sourced from PubChem (CID 72526432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).