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

C33H42N3NaO7S2 — CID 161277742

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-(methylcarbamoyl)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-(methylcarbamoyl)indol-1-yl]butane-1-sulfonate (PubChem CID 161277742) has the molecular formula C33H42N3NaO7S2 and a molecular weight of 679.84 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-(methylcarbamoyl)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-(methylcarbamoyl)indol-1-yl]butane-1-sulfonate
• PubChem CID: 161277742
• Molecular Formula: C33H42N3NaO7S2
• Molecular Weight: 679.84 g/mol
• Exact Mass: 679.24
• 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-(methylcarbamoyl)indol-1-yl]butane-1-sulfonate
• SMILES: CNC(=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/C33H43N3O7S2.Na/c1-32(2)25-13-6-7-14-27(25)35(19-8-10-21-44(38,39)40)29(32)15-12-16-30-33(3,4)26-23-24(31(37)34-5)17-18-28(26)36(30)20-9-11-22-45(41,42)43;/h6-7,12-18,23H,8-11,19-22H2,1-5H3,(H2-,34,37,38,39,40,41,42,43);/q;+1/p-1
• InChIKey: XMRNZQSHIJQANZ-UHFFFAOYSA-M
• XLogP: 1.32
• TPSA: 149.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.84
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(methylcarbamoyl)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-(methylcarbamoyl)indol-1-yl]butane-1-sulfonate (CID 161277742) 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-(methylcarbamoyl)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-(methylcarbamoyl)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-(methylcarbamoyl)indol-1-yl]butane-1-sulfonate is CNC(=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-(methylcarbamoyl)indol-1-yl]butane-1-sulfonate?

The InChIKey is XMRNZQSHIJQANZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H43N3O7S2.Na/c1-32(2)25-13-6-7-14-27(25)35(19-8-10-21-44(38,39)40)29(32)15-12-16-30-33(3,4)26-23-24(31(37)34-5)17-18-28(26)36(30)20-9-11-22-45(41,42)43;/h6-7,12-18,23H,8-11,19-22H2,1-5H3,(H2-,34,37,38,39,40,41,42,43);/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-(methylcarbamoyl)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-(methylcarbamoyl)indol-1-yl]butane-1-sulfonate has a molecular weight of 679.84 g/mol, XLogP of 1.32, 13 rotatable bonds, 1 hydrogen bond donors, and 8 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-(methylcarbamoyl)indol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 161277742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).