2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-hydrazinyloxy-6-oxohexyl)-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate

C37H50N4O14S4 — CID 164577125

About 2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-hydrazinyloxy-6-oxohexyl)-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate

2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-hydrazinyloxy-6-oxohexyl)-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate (PubChem CID 164577125) has the molecular formula C37H50N4O14S4 and a molecular weight of 903.09 g/mol. Its IUPAC name is 2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-hydrazinyloxy-6-oxohexyl)-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: 2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-hydrazinyloxy-6-oxohexyl)-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate
• PubChem CID: 164577125
• Molecular Formula: C37H50N4O14S4
• Molecular Weight: 903.09 g/mol
• Exact Mass: 902.22
• IUPAC Name: 2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-hydrazinyloxy-6-oxohexyl)-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate
• SMILES: CC1(C)C(C=CC=CC=C2N(CCCCCC(=O)ONN)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C37H50N4O14S4/c1-36(2)29-25-27(58(49,50)51)16-18-31(29)40(22-12-24-57(46,47)48)33(36)13-6-4-7-14-34-37(3,20-9-11-23-56(43,44)45)30-26-28(59(52,53)54)17-19-32(30)41(34)21-10-5-8-15-35(42)55-39-38/h4,6-7,13-14,16-19,25-26,39H,5,8-12,15,20-24,38H2,1-3H3,(H3-,43,44,45,46,47,48,49,50,51,52,53,54)
• InChIKey: WYKMBSUODYLZCD-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 290.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.09
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-hydrazinyloxy-6-oxohexyl)-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate?

The IUPAC name of 2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-hydrazinyloxy-6-oxohexyl)-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate (CID 164577125) is 2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-hydrazinyloxy-6-oxohexyl)-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate.

What is the SMILES notation for 2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-hydrazinyloxy-6-oxohexyl)-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate?

The canonical SMILES for 2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-hydrazinyloxy-6-oxohexyl)-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate is CC1(C)C(C=CC=CC=C2N(CCCCCC(=O)ONN)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-hydrazinyloxy-6-oxohexyl)-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate?

The InChIKey is WYKMBSUODYLZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O14S4/c1-36(2)29-25-27(58(49,50)51)16-18-31(29)40(22-12-24-57(46,47)48)33(36)13-6-4-7-14-34-37(3,20-9-11-23-56(43,44)45)30-26-28(59(52,53)54)17-19-32(30)41(34)21-10-5-8-15-35(42)55-39-38/h4,6-7,13-14,16-19,25-26,39H,5,8-12,15,20-24,38H2,1-3H3,(H3-,43,44,45,46,47,48,49,50,51,52,53,54).

What are the key properties of 2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-hydrazinyloxy-6-oxohexyl)-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate?

2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-hydrazinyloxy-6-oxohexyl)-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate has a molecular weight of 903.09 g/mol, XLogP of 3.81, 21 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-hydrazinyloxy-6-oxohexyl)-3-methyl-3-(4-sulfobutyl)indole-5-sulfonate is sourced from PubChem (CID 164577125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).