sodium 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(3-methylsulfanylpropylcarbamoyl)indol-1-yl]butane-1-sulfonate

C36H48N3NaO7S3 — CID 159116142

About sodium 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(3-methylsulfanylpropylcarbamoyl)indol-1-yl]butane-1-sulfonate

sodium 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(3-methylsulfanylpropylcarbamoyl)indol-1-yl]butane-1-sulfonate (PubChem CID 159116142) has the molecular formula C36H48N3NaO7S3 and a molecular weight of 753.98 g/mol. Its IUPAC name is sodium 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(3-methylsulfanylpropylcarbamoyl)indol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(3-methylsulfanylpropylcarbamoyl)indol-1-yl]butane-1-sulfonate
• PubChem CID: 159116142
• Molecular Formula: C36H48N3NaO7S3
• Molecular Weight: 753.98 g/mol
• Exact Mass: 753.26
• IUPAC Name: sodium 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(3-methylsulfanylpropylcarbamoyl)indol-1-yl]butane-1-sulfonate
• SMILES: CSCCCNC(=O)c1ccc2c(c1)C(C)(C)/C(=C\C=C\C1=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C1(C)C)N2CCCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C36H49N3O7S3.Na/c1-35(2)28-14-6-7-15-30(28)38(21-8-10-24-48(41,42)43)32(35)16-12-17-33-36(3,4)29-26-27(34(40)37-20-13-23-47-5)18-19-31(29)39(33)22-9-11-25-49(44,45)46;/h6-7,12,14-19,26H,8-11,13,20-25H2,1-5H3,(H2-,37,40,41,42,43,44,45,46);/q;+1/p-1
• InChIKey: HWEUZFXBFXDYJI-UHFFFAOYSA-M
• XLogP: 2.44
• TPSA: 149.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.98
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 sodium 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(3-methylsulfanylpropylcarbamoyl)indol-1-yl]butane-1-sulfonate?

The IUPAC name of sodium 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(3-methylsulfanylpropylcarbamoyl)indol-1-yl]butane-1-sulfonate (CID 159116142) is sodium 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(3-methylsulfanylpropylcarbamoyl)indol-1-yl]butane-1-sulfonate.

What is the SMILES notation for sodium 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(3-methylsulfanylpropylcarbamoyl)indol-1-yl]butane-1-sulfonate?

The canonical SMILES for sodium 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(3-methylsulfanylpropylcarbamoyl)indol-1-yl]butane-1-sulfonate is CSCCCNC(=O)c1ccc2c(c1)C(C)(C)/C(=C\C=C\C1=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C1(C)C)N2CCCCS(=O)(=O)[O-].[Na+].

What is the InChIKey of sodium 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(3-methylsulfanylpropylcarbamoyl)indol-1-yl]butane-1-sulfonate?

The InChIKey is HWEUZFXBFXDYJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H49N3O7S3.Na/c1-35(2)28-14-6-7-15-30(28)38(21-8-10-24-48(41,42)43)32(35)16-12-17-33-36(3,4)29-26-27(34(40)37-20-13-23-47-5)18-19-31(29)39(33)22-9-11-25-49(44,45)46;/h6-7,12,14-19,26H,8-11,13,20-25H2,1-5H3,(H2-,37,40,41,42,43,44,45,46);/q;+1/p-1.

What are the key properties of sodium 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(3-methylsulfanylpropylcarbamoyl)indol-1-yl]butane-1-sulfonate?

sodium 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(3-methylsulfanylpropylcarbamoyl)indol-1-yl]butane-1-sulfonate has a molecular weight of 753.98 g/mol, XLogP of 2.44, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(3-methylsulfanylpropylcarbamoyl)indol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 159116142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).