trisodium;4-[(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-(2,3-disulfonatooxypropylcarbamoyl)-3,3-dimethylindol-1-yl]butane-1-sulfonate

C39H48N3Na3O15S4 — CID 158692701

About trisodium;4-[(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-(2,3-disulfonatooxypropylcarbamoyl)-3,3-dimethylindol-1-yl]butane-1-sulfonate

trisodium;4-[(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-(2,3-disulfonatooxypropylcarbamoyl)-3,3-dimethylindol-1-yl]butane-1-sulfonate (PubChem CID 158692701) has the molecular formula C39H48N3Na3O15S4 and a molecular weight of 996.06 g/mol. Its IUPAC name is trisodium;4-[(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-(2,3-disulfonatooxypropylcarbamoyl)-3,3-dimethylindol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: trisodium;4-[(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-(2,3-disulfonatooxypropylcarbamoyl)-3,3-dimethylindol-1-yl]butane-1-sulfonate
• PubChem CID: 158692701
• Molecular Formula: C39H48N3Na3O15S4
• Molecular Weight: 996.06 g/mol
• Exact Mass: 995.17
• IUPAC Name: trisodium;4-[(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-(2,3-disulfonatooxypropylcarbamoyl)-3,3-dimethylindol-1-yl]butane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc(C(=O)NCC(COS(=O)(=O)[O-])OS(=O)(=O)[O-])cc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C39H51N3O15S4.3Na/c1-38(2)31-16-10-11-17-33(31)41(22-12-14-24-58(44,45)46)35(38)18-8-6-5-7-9-19-36-39(3,4)32-26-29(20-21-34(32)42(36)23-13-15-25-59(47,48)49)37(43)40-27-30(57-61(53,54)55)28-56-60(50,51)52;;;/h5-11,16-21,26,30H,12-15,22-25,27-28H2,1-4H3,(H4-,40,43,44,45,46,47,48,49,50,51,52,53,54,55);;;/q;3*+1/p-3
• InChIKey: NINGFJLIVGZMKF-UHFFFAOYSA-K
• XLogP: -5.87
• TPSA: 282.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.06
LogP ≤ 5	-5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;4-[(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-(2,3-disulfonatooxypropylcarbamoyl)-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The IUPAC name of trisodium;4-[(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-(2,3-disulfonatooxypropylcarbamoyl)-3,3-dimethylindol-1-yl]butane-1-sulfonate (CID 158692701) is trisodium;4-[(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-(2,3-disulfonatooxypropylcarbamoyl)-3,3-dimethylindol-1-yl]butane-1-sulfonate.

What is the SMILES notation for trisodium;4-[(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-(2,3-disulfonatooxypropylcarbamoyl)-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The canonical SMILES for trisodium;4-[(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-(2,3-disulfonatooxypropylcarbamoyl)-3,3-dimethylindol-1-yl]butane-1-sulfonate is CC1(C)C(/C=C/C=C/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc(C(=O)NCC(COS(=O)(=O)[O-])OS(=O)(=O)[O-])cc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;4-[(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-(2,3-disulfonatooxypropylcarbamoyl)-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The InChIKey is NINGFJLIVGZMKF-UHFFFAOYSA-K. The full InChI is InChI=1S/C39H51N3O15S4.3Na/c1-38(2)31-16-10-11-17-33(31)41(22-12-14-24-58(44,45)46)35(38)18-8-6-5-7-9-19-36-39(3,4)32-26-29(20-21-34(32)42(36)23-13-15-25-59(47,48)49)37(43)40-27-30(57-61(53,54)55)28-56-60(50,51)52;;;/h5-11,16-21,26,30H,12-15,22-25,27-28H2,1-4H3,(H4-,40,43,44,45,46,47,48,49,50,51,52,53,54,55);;;/q;3*+1/p-3.

What are the key properties of trisodium;4-[(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-(2,3-disulfonatooxypropylcarbamoyl)-3,3-dimethylindol-1-yl]butane-1-sulfonate?

trisodium;4-[(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-(2,3-disulfonatooxypropylcarbamoyl)-3,3-dimethylindol-1-yl]butane-1-sulfonate has a molecular weight of 996.06 g/mol, XLogP of -5.87, 22 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;4-[(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-5-(2,3-disulfonatooxypropylcarbamoyl)-3,3-dimethylindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 158692701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).