tetrasodium;(2Z)-2-[(2E,4E)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(3-sulfonatopropyl)indole-5-sulfonate

C36H42N2Na4O17S5 — CID 16734817

About tetrasodium;(2Z)-2-[(2E,4E)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(3-sulfonatopropyl)indole-5-sulfonate

tetrasodium;(2Z)-2-[(2E,4E)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 16734817) has the molecular formula C36H42N2Na4O17S5 and a molecular weight of 1027.02 g/mol. Its IUPAC name is tetrasodium;(2Z)-2-[(2E,4E)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: tetrasodium;(2Z)-2-[(2E,4E)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 16734817
• Molecular Formula: C36H42N2Na4O17S5
• Molecular Weight: 1027.02 g/mol
• Exact Mass: 1026.07
• IUPAC Name: tetrasodium;(2Z)-2-[(2E,4E)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: CC1(CCCC(=O)O)C(/C=C/C=C/C=C2\N(CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCS(=O)(=O)[O-])=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C36H46N2O17S5.4Na/c1-35(17-6-12-34(39)40)28-24-26(59(50,51)52)13-15-30(28)37(19-8-22-57(44,45)46)32(35)10-4-3-5-11-33-36(2,18-7-21-56(41,42)43)29-25-27(60(53,54)55)14-16-31(29)38(33)20-9-23-58(47,48)49;;;;/h3-5,10-11,13-16,24-25H,6-9,12,17-23H2,1-2H3,(H5-,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55);;;;/q;4*+1/p-4
• InChIKey: PYLVSWPSUKUIJP-UHFFFAOYSA-J
• XLogP: -9.91
• TPSA: 329.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.02
LogP ≤ 5	-9.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', '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 tetrasodium;(2Z)-2-[(2E,4E)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of tetrasodium;(2Z)-2-[(2E,4E)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(3-sulfonatopropyl)indole-5-sulfonate (CID 16734817) is tetrasodium;(2Z)-2-[(2E,4E)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for tetrasodium;(2Z)-2-[(2E,4E)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for tetrasodium;(2Z)-2-[(2E,4E)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(3-sulfonatopropyl)indole-5-sulfonate is CC1(CCCC(=O)O)C(/C=C/C=C/C=C2\N(CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCS(=O)(=O)[O-])=[N+](CCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;(2Z)-2-[(2E,4E)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is PYLVSWPSUKUIJP-UHFFFAOYSA-J. The full InChI is InChI=1S/C36H46N2O17S5.4Na/c1-35(17-6-12-34(39)40)28-24-26(59(50,51)52)13-15-30(28)37(19-8-22-57(44,45)46)32(35)10-4-3-5-11-33-36(2,18-7-21-56(41,42)43)29-25-27(60(53,54)55)14-16-31(29)38(33)20-9-23-58(47,48)49;;;;/h3-5,10-11,13-16,24-25H,6-9,12,17-23H2,1-2H3,(H5-,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55);;;;/q;4*+1/p-4.

What are the key properties of tetrasodium;(2Z)-2-[(2E,4E)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(3-sulfonatopropyl)indole-5-sulfonate?

tetrasodium;(2Z)-2-[(2E,4E)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 1027.02 g/mol, XLogP of -9.91, 21 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;(2Z)-2-[(2E,4E)-5-[3-(3-carboxypropyl)-3-methyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-1,3-bis(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 16734817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).