tris(N,N-diethylethanamine);3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfoindol-1-yl]propane-1-sulfonate

C58H94N6O16S4 — CID 171699263

About tris(N,N-diethylethanamine);3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfoindol-1-yl]propane-1-sulfonate

tris(N,N-diethylethanamine);3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfoindol-1-yl]propane-1-sulfonate (PubChem CID 171699263) has the molecular formula C58H94N6O16S4 and a molecular weight of 1259.68 g/mol. Its IUPAC name is tris(N,N-diethylethanamine);3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfoindol-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: tris(N,N-diethylethanamine);3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfoindol-1-yl]propane-1-sulfonate
• PubChem CID: 171699263
• Molecular Formula: C58H94N6O16S4
• Molecular Weight: 1259.68 g/mol
• Exact Mass: 1258.56
• IUPAC Name: tris(N,N-diethylethanamine);3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfoindol-1-yl]propane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)ON2C(=O)CCC2=O)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC
• InChI: InChI=1S/C40H49N3O16S4.3C6H15N/c1-39(2)30-26-28(62(53,54)55)15-17-32(30)41(22-10-24-60(47,48)49)34(39)12-6-4-7-13-35-40(3,21-9-5-8-14-38(46)59-43-36(44)19-20-37(43)45)31-27-29(63(56,57)58)16-18-33(31)42(35)23-11-25-61(50,51)52;3*1-4-7(5-2)6-3/h4,6-7,12-13,15-18,26-27H,5,8-11,14,19-25H2,1-3H3,(H3-,47,48,49,50,51,52,53,54,55,56,57,58);3*4-6H2,1-3H3
• InChIKey: ZSJDPEXOCKLWTC-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 299.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1259.68
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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 tris(N,N-diethylethanamine);3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfoindol-1-yl]propane-1-sulfonate?

The IUPAC name of tris(N,N-diethylethanamine);3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfoindol-1-yl]propane-1-sulfonate (CID 171699263) is tris(N,N-diethylethanamine);3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfoindol-1-yl]propane-1-sulfonate.

What is the SMILES notation for tris(N,N-diethylethanamine);3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfoindol-1-yl]propane-1-sulfonate?

The canonical SMILES for tris(N,N-diethylethanamine);3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfoindol-1-yl]propane-1-sulfonate is CC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)O)cc3C2(C)CCCCCC(=O)ON2C(=O)CCC2=O)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.

What is the InChIKey of tris(N,N-diethylethanamine);3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfoindol-1-yl]propane-1-sulfonate?

The InChIKey is ZSJDPEXOCKLWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N3O16S4.3C6H15N/c1-39(2)30-26-28(62(53,54)55)15-17-32(30)41(22-10-24-60(47,48)49)34(39)12-6-4-7-13-35-40(3,21-9-5-8-14-38(46)59-43-36(44)19-20-37(43)45)31-27-29(63(56,57)58)16-18-33(31)42(35)23-11-25-61(50,51)52;3*1-4-7(5-2)6-3/h4,6-7,12-13,15-18,26-27H,5,8-11,14,19-25H2,1-3H3,(H3-,47,48,49,50,51,52,53,54,55,56,57,58);3*4-6H2,1-3H3.

What are the key properties of tris(N,N-diethylethanamine);3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfoindol-1-yl]propane-1-sulfonate?

tris(N,N-diethylethanamine);3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfoindol-1-yl]propane-1-sulfonate has a molecular weight of 1259.68 g/mol, XLogP of 8.15, 29 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tris(N,N-diethylethanamine);3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfoindol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 171699263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).