trisodium;2-[7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate

C40H43N4Na3O15S4 — CID 72995870

About trisodium;2-[7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate

trisodium;2-[7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate (PubChem CID 72995870) has the molecular formula C40H43N4Na3O15S4 and a molecular weight of 1017.03 g/mol. Its IUPAC name is trisodium;2-[7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: trisodium;2-[7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
• PubChem CID: 72995870
• Molecular Formula: C40H43N4Na3O15S4
• Molecular Weight: 1017.03 g/mol
• Exact Mass: 1016.13
• IUPAC Name: trisodium;2-[7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
• SMILES: CC1(C)C(=CC=CC(=CC=CC2=[N+](CCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)CCC(=O)NCCN2C(=O)C=CC2=O)N(CCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C40H46N4O15S4.3Na/c1-39(2)30-25-28(62(54,55)56)12-14-32(30)42(21-23-60(48,49)50)34(39)9-5-7-27(11-16-36(45)41-19-20-44-37(46)17-18-38(44)47)8-6-10-35-40(3,4)31-26-29(63(57,58)59)13-15-33(31)43(35)22-24-61(51,52)53;;;/h5-10,12-15,17-18,25-26H,11,16,19-24H2,1-4H3,(H4-,41,45,48,49,50,51,52,53,54,55,56,57,58,59);;;/q;3*+1/p-3
• InChIKey: ZQXZUGFGVHLQAZ-UHFFFAOYSA-K
• XLogP: -7.48
• TPSA: 301.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.03
LogP ≤ 5	-7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', '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 trisodium;2-[7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate?

The IUPAC name of trisodium;2-[7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate (CID 72995870) is trisodium;2-[7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate.

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

The canonical SMILES for trisodium;2-[7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate is CC1(C)C(=CC=CC(=CC=CC2=[N+](CCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)CCC(=O)NCCN2C(=O)C=CC2=O)N(CCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].

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

The InChIKey is ZQXZUGFGVHLQAZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C40H46N4O15S4.3Na/c1-39(2)30-25-28(62(54,55)56)12-14-32(30)42(21-23-60(48,49)50)34(39)9-5-7-27(11-16-36(45)41-19-20-44-37(46)17-18-38(44)47)8-6-10-35-40(3,4)31-26-29(63(57,58)59)13-15-33(31)43(35)22-24-61(51,52)53;;;/h5-10,12-15,17-18,25-26H,11,16,19-24H2,1-4H3,(H4-,41,45,48,49,50,51,52,53,54,55,56,57,58,59);;;/q;3*+1/p-3.

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

trisodium;2-[7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate has a molecular weight of 1017.03 g/mol, XLogP of -7.48, 18 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;2-[7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]-4-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate is sourced from PubChem (CID 72995870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).