2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]propyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid

C42H51N4O16S4+ — CID 76835606

About 2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]propyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid

2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]propyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid (PubChem CID 76835606) has the molecular formula C42H51N4O16S4+ and a molecular weight of 996.15 g/mol. Its IUPAC name is 2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]propyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]propyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid
• PubChem CID: 76835606
• Molecular Formula: C42H51N4O16S4+
• Molecular Weight: 996.15 g/mol
• Exact Mass: 995.22
• IUPAC Name: 2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]propyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid
• SMILES: CC1(C)C(=CC=CC(=CC=CC2=[N+](CCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)CCCOCC(=O)NCCN2C(=O)C=CC2=O)N(CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C42H50N4O16S4/c1-41(2)32-26-30(65(56,57)58)13-15-34(32)44(21-24-63(50,51)52)36(41)11-5-8-29(10-7-23-62-28-38(47)43-19-20-46-39(48)17-18-40(46)49)9-6-12-37-42(3,4)33-27-31(66(59,60)61)14-16-35(33)45(37)22-25-64(53,54)55/h5-6,8-9,11-18,26-27H,7,10,19-25,28H2,1-4H3,(H4-,43,47,50,51,52,53,54,55,56,57,58,59,60,61)/p+1
• InChIKey: ZFWSCNWJMARENM-UHFFFAOYSA-O
• XLogP: 2.89
• TPSA: 299.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.15
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]propyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid?

The IUPAC name of 2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]propyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid (CID 76835606) is 2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]propyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid.

What is the SMILES notation for 2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]propyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid?

The canonical SMILES for 2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]propyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid is CC1(C)C(=CC=CC(=CC=CC2=[N+](CCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)CCCOCC(=O)NCCN2C(=O)C=CC2=O)N(CCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]propyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid?

The InChIKey is ZFWSCNWJMARENM-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H50N4O16S4/c1-41(2)32-26-30(65(56,57)58)13-15-34(32)44(21-24-63(50,51)52)36(41)11-5-8-29(10-7-23-62-28-38(47)43-19-20-46-39(48)17-18-40(46)49)9-6-12-37-42(3,4)33-27-31(66(59,60)61)14-16-35(33)45(37)22-25-64(53,54)55/h5-6,8-9,11-18,26-27H,7,10,19-25,28H2,1-4H3,(H4-,43,47,50,51,52,53,54,55,56,57,58,59,60,61)/p+1.

What are the key properties of 2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]propyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid?

2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]propyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid has a molecular weight of 996.15 g/mol, XLogP of 2.89, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-4-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]propyl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfoethyl)indole-5-sulfonic acid is sourced from PubChem (CID 76835606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).