[5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-methylindol-3-yl]methanesulfonic acid

C22H19Cl4N3O6S2 — CID 59876828

About [5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-methylindol-3-yl]methanesulfonic acid

[5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-methylindol-3-yl]methanesulfonic acid (PubChem CID 59876828) has the molecular formula C22H19Cl4N3O6S2 and a molecular weight of 627.36 g/mol. Its IUPAC name is [5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-methylindol-3-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-methylindol-3-yl]methanesulfonic acid
• PubChem CID: 59876828
• Molecular Formula: C22H19Cl4N3O6S2
• Molecular Weight: 627.36 g/mol
• Exact Mass: 624.95
• IUPAC Name: [5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-methylindol-3-yl]methanesulfonic acid
• SMILES: CN1/C(=C\C=C\c2c(CS(=O)(=O)O)c3cc(Cl)c(Cl)cc3n2C)N(CS(=O)(=O)O)c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C22H19Cl4N3O6S2/c1-27-18(13(10-36(30,31)32)12-6-14(23)15(24)7-19(12)27)4-3-5-22-28(2)20-8-16(25)17(26)9-21(20)29(22)11-37(33,34)35/h3-9H,10-11H2,1-2H3,(H,30,31,32)(H,33,34,35)/b4-3+,22-5+
• InChIKey: AOHDJTPZBGXSLO-BRTCCXBPSA-N
• XLogP: 5.84
• TPSA: 120.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.36
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-methylindol-3-yl]methanesulfonic acid?

The IUPAC name of [5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-methylindol-3-yl]methanesulfonic acid (CID 59876828) is [5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-methylindol-3-yl]methanesulfonic acid.

What is the SMILES notation for [5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-methylindol-3-yl]methanesulfonic acid?

The canonical SMILES for [5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-methylindol-3-yl]methanesulfonic acid is CN1/C(=C\C=C\c2c(CS(=O)(=O)O)c3cc(Cl)c(Cl)cc3n2C)N(CS(=O)(=O)O)c2cc(Cl)c(Cl)cc21.

What is the InChIKey of [5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-methylindol-3-yl]methanesulfonic acid?

The InChIKey is AOHDJTPZBGXSLO-BRTCCXBPSA-N. The full InChI is InChI=1S/C22H19Cl4N3O6S2/c1-27-18(13(10-36(30,31)32)12-6-14(23)15(24)7-19(12)27)4-3-5-22-28(2)20-8-16(25)17(26)9-21(20)29(22)11-37(33,34)35/h3-9H,10-11H2,1-2H3,(H,30,31,32)(H,33,34,35)/b4-3+,22-5+.

What are the key properties of [5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-methylindol-3-yl]methanesulfonic acid?

[5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-methylindol-3-yl]methanesulfonic acid has a molecular weight of 627.36 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5,6-dichloro-2-[(E,3E)-3-[5,6-dichloro-1-methyl-3-(sulfomethyl)benzimidazol-2-ylidene]prop-1-enyl]-1-methylindol-3-yl]methanesulfonic acid is sourced from PubChem (CID 59876828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).