1-[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonate

C42H53N3O15S3-2 — CID 157356744

About 1-[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonate

1-[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonate (PubChem CID 157356744) has the molecular formula C42H53N3O15S3-2 and a molecular weight of 936.09 g/mol. Its IUPAC name is 1-[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonate.

Molecular Properties

• Compound Name: 1-[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonate
• PubChem CID: 157356744
• Molecular Formula: C42H53N3O15S3-2
• Molecular Weight: 936.09 g/mol
• Exact Mass: 935.26
• IUPAC Name: 1-[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonate
• SMILES: COCC[N+]1=C(C=CC=C2N(CCCCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCOC)C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C42H55N3O15S3/c1-41(21-11-27-61(49,50)51)32-28-30(62(52,53)54)16-18-35(32)44(24-26-59-4)36(41)12-10-13-37-42(2,22-25-58-3)33-29-31(63(55,56)57)15-17-34(33)43(37)23-9-7-5-6-8-14-40(48)60-45-38(46)19-20-39(45)47/h10,12-13,15-18,28-29H,5-9,11,14,19-27H2,1-4H3,(H2-,49,50,51,52,53,54,55,56,57)/p-2
• InChIKey: BIECXGRSRBHWRB-UHFFFAOYSA-L
• XLogP: 4.03
• TPSA: 259.99 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.09
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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-[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonate?

The IUPAC name of 1-[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonate (CID 157356744) is 1-[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonate.

What is the SMILES notation for 1-[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonate?

The canonical SMILES for 1-[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonate is COCC[N+]1=C(C=CC=C2N(CCCCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCOC)C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of 1-[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonate?

The InChIKey is BIECXGRSRBHWRB-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H55N3O15S3/c1-41(21-11-27-61(49,50)51)32-28-30(62(52,53)54)16-18-35(32)44(24-26-59-4)36(41)12-10-13-37-42(2,22-25-58-3)33-29-31(63(55,56)57)15-17-34(33)43(37)23-9-7-5-6-8-14-40(48)60-45-38(46)19-20-39(45)47/h10,12-13,15-18,28-29H,5-9,11,14,19-27H2,1-4H3,(H2-,49,50,51,52,53,54,55,56,57)/p-2.

What are the key properties of 1-[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonate?

1-[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonate has a molecular weight of 936.09 g/mol, XLogP of 4.03, 23 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(2,5-dioxopyrrolidin-1-yl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindole-5-sulfonate is sourced from PubChem (CID 157356744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).