trisodium;4-aminobutan-1-ol;2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[5-[1-[6-(4-hydroxybutylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;methane;oxido formate;dihydroxide

C78H104N7Na3O22S4-2 — CID 157339218

About trisodium;4-aminobutan-1-ol;2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[5-[1-[6-(4-hydroxybutylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;methane;oxido formate;dihydroxide

trisodium;4-aminobutan-1-ol;2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[5-[1-[6-(4-hydroxybutylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;methane;oxido formate;dihydroxide (PubChem CID 157339218) has the molecular formula C78H104N7Na3O22S4-2 and a molecular weight of 1688.95 g/mol. Its IUPAC name is trisodium;4-aminobutan-1-ol;2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[5-[1-[6-(4-hydroxybutylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;methane;oxido formate;dihydroxide.

Molecular Properties

• Compound Name: trisodium;4-aminobutan-1-ol;2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[5-[1-[6-(4-hydroxybutylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;methane;oxido formate;dihydroxide
• PubChem CID: 157339218
• Molecular Formula: C78H104N7Na3O22S4-2
• Molecular Weight: 1688.95 g/mol
• Exact Mass: 1687.58
• IUPAC Name: trisodium;4-aminobutan-1-ol;2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[5-[1-[6-(4-hydroxybutylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;methane;oxido formate;dihydroxide
• SMILES: C.C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCCCO)c3ccc([S-](=O)=O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc([S-](=O)=O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.NCCCCO.O=CO[O-].[Na+].[Na+].[Na+].[OH-].[OH-]
• InChI: InChI=1S/C36H40N3O9S2.C36H46N3O7S2.C4H11NO.CH2O3.CH4.3Na.2H2O/c1-35(2)27-23-25(50(45,46)47)16-18-28(27)37(5)30(35)12-8-6-9-13-31-36(3,4)26-22-24(49(43)44)15-17-29(26)38(31)21-11-7-10-14-34(42)48-39-32(40)19-20-33(39)41;1-35(2)29-25-27(48(44,45)46)18-20-30(29)38(5)32(35)14-8-6-9-15-33-36(3,4)28-24-26(47(42)43)17-19-31(28)39(33)22-12-7-10-16-34(41)37-21-11-13-23-40;5-3-1-2-4-6;2-1-4-3;;;;;;/h6,8-9,12-13,15-18,22-23H,7,10-11,14,19-21H2,1-5H3;6,8-9,14-15,17-20,24-25,40H,7,10-13,16,21-23H2,1-5H3,(H-,37,41,44,45,46);6H,1-5H2;1,3H;1H4;;;;2*1H2/q2*-1;;;;3*+1;;/p-3
• InChIKey: IDFCADCFWVJWLG-UHFFFAOYSA-K
• XLogP: 0.18
• TPSA: 463.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 31
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1688.95
LogP ≤ 5	0.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;4-aminobutan-1-ol;2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[5-[1-[6-(4-hydroxybutylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;methane;oxido formate;dihydroxide?

The IUPAC name of trisodium;4-aminobutan-1-ol;2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[5-[1-[6-(4-hydroxybutylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;methane;oxido formate;dihydroxide (CID 157339218) is trisodium;4-aminobutan-1-ol;2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[5-[1-[6-(4-hydroxybutylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;methane;oxido formate;dihydroxide.

What is the SMILES notation for trisodium;4-aminobutan-1-ol;2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[5-[1-[6-(4-hydroxybutylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;methane;oxido formate;dihydroxide?

The canonical SMILES for trisodium;4-aminobutan-1-ol;2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[5-[1-[6-(4-hydroxybutylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;methane;oxido formate;dihydroxide is C.C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCCCO)c3ccc([S-](=O)=O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc([S-](=O)=O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.NCCCCO.O=CO[O-].[Na+].[Na+].[Na+].[OH-].[OH-].

What is the InChIKey of trisodium;4-aminobutan-1-ol;2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[5-[1-[6-(4-hydroxybutylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;methane;oxido formate;dihydroxide?

The InChIKey is IDFCADCFWVJWLG-UHFFFAOYSA-K. The full InChI is InChI=1S/C36H40N3O9S2.C36H46N3O7S2.C4H11NO.CH2O3.CH4.3Na.2H2O/c1-35(2)27-23-25(50(45,46)47)16-18-28(27)37(5)30(35)12-8-6-9-13-31-36(3,4)26-22-24(49(43)44)15-17-29(26)38(31)21-11-7-10-14-34(42)48-39-32(40)19-20-33(39)41;1-35(2)29-25-27(48(44,45)46)18-20-30(29)38(5)32(35)14-8-6-9-15-33-36(3,4)28-24-26(47(42)43)17-19-31(28)39(33)22-12-7-10-16-34(41)37-21-11-13-23-40;5-3-1-2-4-6;2-1-4-3;;;;;;/h6,8-9,12-13,15-18,22-23H,7,10-11,14,19-21H2,1-5H3;6,8-9,14-15,17-20,24-25,40H,7,10-13,16,21-23H2,1-5H3,(H-,37,41,44,45,46);6H,1-5H2;1,3H;1H4;;;;2*1H2/q2*-1;;;;3*+1;;/p-3.

What are the key properties of trisodium;4-aminobutan-1-ol;2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[5-[1-[6-(4-hydroxybutylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;methane;oxido formate;dihydroxide?

trisodium;4-aminobutan-1-ol;2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[5-[1-[6-(4-hydroxybutylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;methane;oxido formate;dihydroxide has a molecular weight of 1688.95 g/mol, XLogP of 0.18, 31 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;4-aminobutan-1-ol;2-[5-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;2-[5-[1-[6-(4-hydroxybutylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfinatoindol-2-ylidene]penta-1,3-dienyl]-1,3,3-trimethylindol-1-ium-5-sulfonate;methane;oxido formate;dihydroxide is sourced from PubChem (CID 157339218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).