1-benzyl-3-[(1-benzylindol-1-ium-3-ylidene)-(1-benzylindol-3-yl)methyl]indole;methanesulfonate

C47H39N3O3S — CID 52942425

About 1-benzyl-3-[(1-benzylindol-1-ium-3-ylidene)-(1-benzylindol-3-yl)methyl]indole;methanesulfonate

1-benzyl-3-[(1-benzylindol-1-ium-3-ylidene)-(1-benzylindol-3-yl)methyl]indole;methanesulfonate (PubChem CID 52942425) has the molecular formula C47H39N3O3S and a molecular weight of 725.91 g/mol. Its IUPAC name is 1-benzyl-3-[(1-benzylindol-1-ium-3-ylidene)-(1-benzylindol-3-yl)methyl]indole;methanesulfonate.

Molecular Properties

• Compound Name: 1-benzyl-3-[(1-benzylindol-1-ium-3-ylidene)-(1-benzylindol-3-yl)methyl]indole;methanesulfonate
• PubChem CID: 52942425
• Molecular Formula: C47H39N3O3S
• Molecular Weight: 725.91 g/mol
• Exact Mass: 725.27
• IUPAC Name: 1-benzyl-3-[(1-benzylindol-1-ium-3-ylidene)-(1-benzylindol-3-yl)methyl]indole;methanesulfonate
• SMILES: C1=[N+](Cc2ccccc2)c2ccccc2C1=C(c1cn(Cc2ccccc2)c2ccccc12)c1cn(Cc2ccccc2)c2ccccc12.CS(=O)(=O)[O-]
• InChI: InChI=1S/C46H36N3.CH4O3S/c1-4-16-34(17-5-1)28-47-31-40(37-22-10-13-25-43(37)47)46(41-32-48(29-35-18-6-2-7-19-35)44-26-14-11-23-38(41)44)42-33-49(30-36-20-8-3-9-21-36)45-27-15-12-24-39(42)45;1-5(2,3)4/h1-27,31-33H,28-30H2;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: OADFOZBIJWMLCT-UHFFFAOYSA-M
• XLogP: 9.74
• TPSA: 70.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.91
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(1-benzylindol-1-ium-3-ylidene)-(1-benzylindol-3-yl)methyl]indole;methanesulfonate?

The IUPAC name of 1-benzyl-3-[(1-benzylindol-1-ium-3-ylidene)-(1-benzylindol-3-yl)methyl]indole;methanesulfonate (CID 52942425) is 1-benzyl-3-[(1-benzylindol-1-ium-3-ylidene)-(1-benzylindol-3-yl)methyl]indole;methanesulfonate.

What is the SMILES notation for 1-benzyl-3-[(1-benzylindol-1-ium-3-ylidene)-(1-benzylindol-3-yl)methyl]indole;methanesulfonate?

The canonical SMILES for 1-benzyl-3-[(1-benzylindol-1-ium-3-ylidene)-(1-benzylindol-3-yl)methyl]indole;methanesulfonate is C1=[N+](Cc2ccccc2)c2ccccc2C1=C(c1cn(Cc2ccccc2)c2ccccc12)c1cn(Cc2ccccc2)c2ccccc12.CS(=O)(=O)[O-].

What is the InChIKey of 1-benzyl-3-[(1-benzylindol-1-ium-3-ylidene)-(1-benzylindol-3-yl)methyl]indole;methanesulfonate?

The InChIKey is OADFOZBIJWMLCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H36N3.CH4O3S/c1-4-16-34(17-5-1)28-47-31-40(37-22-10-13-25-43(37)47)46(41-32-48(29-35-18-6-2-7-19-35)44-26-14-11-23-38(41)44)42-33-49(30-36-20-8-3-9-21-36)45-27-15-12-24-39(42)45;1-5(2,3)4/h1-27,31-33H,28-30H2;1H3,(H,2,3,4)/q+1;/p-1.

What are the key properties of 1-benzyl-3-[(1-benzylindol-1-ium-3-ylidene)-(1-benzylindol-3-yl)methyl]indole;methanesulfonate?

1-benzyl-3-[(1-benzylindol-1-ium-3-ylidene)-(1-benzylindol-3-yl)methyl]indole;methanesulfonate has a molecular weight of 725.91 g/mol, XLogP of 9.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[(1-benzylindol-1-ium-3-ylidene)-(1-benzylindol-3-yl)methyl]indole;methanesulfonate is sourced from PubChem (CID 52942425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).