tetrasodium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]-4-(2-sulfonatoethyl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate

C37H44N2Na4O15S5 — CID 160662109

About tetrasodium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]-4-(2-sulfonatoethyl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate

tetrasodium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]-4-(2-sulfonatoethyl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate (PubChem CID 160662109) has the molecular formula C37H44N2Na4O15S5 and a molecular weight of 1009.05 g/mol. Its IUPAC name is tetrasodium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]-4-(2-sulfonatoethyl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: tetrasodium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]-4-(2-sulfonatoethyl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
• PubChem CID: 160662109
• Molecular Formula: C37H44N2Na4O15S5
• Molecular Weight: 1009.05 g/mol
• Exact Mass: 1008.09
• IUPAC Name: tetrasodium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]-4-(2-sulfonatoethyl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
• SMILES: CC1(C)C(/C=C/C=C(/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)CCS(=O)(=O)[O-])=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C37H48N2O15S5.4Na/c1-36(2)30-25-28(58(49,50)51)15-17-32(30)38(20-5-7-22-55(40,41)42)34(36)13-9-11-27(19-24-57(46,47)48)12-10-14-35-37(3,4)31-26-29(59(52,53)54)16-18-33(31)39(35)21-6-8-23-56(43,44)45;;;;/h9-18,25-26H,5-8,19-24H2,1-4H3,(H4-,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54);;;;/q;4*+1/p-4
• InChIKey: QVTACTAMZFCJQI-UHFFFAOYSA-J
• XLogP: -8.81
• TPSA: 292.25 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.05
LogP ≤ 5	-8.81
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]-4-(2-sulfonatoethyl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate?

The IUPAC name of tetrasodium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]-4-(2-sulfonatoethyl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate (CID 160662109) is tetrasodium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]-4-(2-sulfonatoethyl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate.

What is the SMILES notation for tetrasodium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]-4-(2-sulfonatoethyl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate?

The canonical SMILES for tetrasodium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]-4-(2-sulfonatoethyl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate is CC1(C)C(/C=C/C=C(/C=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)CCS(=O)(=O)[O-])=[N+](CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]-4-(2-sulfonatoethyl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate?

The InChIKey is QVTACTAMZFCJQI-UHFFFAOYSA-J. The full InChI is InChI=1S/C37H48N2O15S5.4Na/c1-36(2)30-25-28(58(49,50)51)15-17-32(30)38(20-5-7-22-55(40,41)42)34(36)13-9-11-27(19-24-57(46,47)48)12-10-14-35-37(3,4)31-26-29(59(52,53)54)16-18-33(31)39(35)21-6-8-23-56(43,44)45;;;;/h9-18,25-26H,5-8,19-24H2,1-4H3,(H4-,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54);;;;/q;4*+1/p-4.

What are the key properties of tetrasodium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]-4-(2-sulfonatoethyl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate?

tetrasodium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]-4-(2-sulfonatoethyl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate has a molecular weight of 1009.05 g/mol, XLogP of -8.81, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;(2E)-2-[(2E,4E,6E)-7-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]-4-(2-sulfonatoethyl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate is sourced from PubChem (CID 160662109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).