1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid

C47H57N6O12S2+ — CID 163285572

About 1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid

1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 163285572) has the molecular formula C47H57N6O12S2+ and a molecular weight of 962.14 g/mol. Its IUPAC name is 1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 163285572
• Molecular Formula: C47H57N6O12S2+
• Molecular Weight: 962.14 g/mol
• Exact Mass: 961.35
• IUPAC Name: 1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CC1(C)C(=C/C=C/C2=[N+](CCCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CCCCCC(=O)NCCN2C(=O)C=CC2=O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C47H56N6O12S2/c1-46(2)34-30-32(66(60,61)62)16-18-36(34)50(26-9-5-7-14-40(54)48-24-28-52-42(56)20-21-43(52)57)38(46)12-11-13-39-47(3,4)35-31-33(67(63,64)65)17-19-37(35)51(39)27-10-6-8-15-41(55)49-25-29-53-44(58)22-23-45(53)59/h11-13,16-23,30-31H,5-10,14-15,24-29H2,1-4H3,(H3-,48,49,54,55,60,61,62,63,64,65)/p+1
• InChIKey: RXYRSHFTVJDCIT-UHFFFAOYSA-O
• XLogP: 4.00
• TPSA: 247.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.14
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of 1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid (CID 163285572) is 1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for 1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for 1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid is CC1(C)C(=C/C=C/C2=[N+](CCCCCC(=O)NCCN3C(=O)C=CC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CCCCCC(=O)NCCN2C(=O)C=CC2=O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is RXYRSHFTVJDCIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H56N6O12S2/c1-46(2)34-30-32(66(60,61)62)16-18-36(34)50(26-9-5-7-14-40(54)48-24-28-52-42(56)20-21-43(52)57)38(46)12-11-13-39-47(3,4)35-31-33(67(63,64)65)17-19-37(35)51(39)27-10-6-8-15-41(55)49-25-29-53-44(58)22-23-45(53)59/h11-13,16-23,30-31H,5-10,14-15,24-29H2,1-4H3,(H3-,48,49,54,55,60,61,62,63,64,65)/p+1.

What are the key properties of 1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 962.14 g/mol, XLogP of 4.00, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 163285572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).