[4-tert-butyl-2-[(E,3E)-3-[1-[6-(2-hydrazinylhydrazinyl)-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium

C46H71N6O15S3+ — CID 140696973

About [4-tert-butyl-2-[(E,3E)-3-[1-[6-(2-hydrazinylhydrazinyl)-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium

[4-tert-butyl-2-[(E,3E)-3-[1-[6-(2-hydrazinylhydrazinyl)-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium (PubChem CID 140696973) has the molecular formula C46H71N6O15S3+ and a molecular weight of 1044.30 g/mol. Its IUPAC name is [4-tert-butyl-2-[(E,3E)-3-[1-[6-(2-hydrazinylhydrazinyl)-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: [4-tert-butyl-2-[(E,3E)-3-[1-[6-(2-hydrazinylhydrazinyl)-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium
• PubChem CID: 140696973
• Molecular Formula: C46H71N6O15S3+
• Molecular Weight: 1044.30 g/mol
• Exact Mass: 1043.41
• IUPAC Name: [4-tert-butyl-2-[(E,3E)-3-[1-[6-(2-hydrazinylhydrazinyl)-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium
• SMILES: COCCOCCOCCOCC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCCCC(=O)NNNN)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)oc-2c1
• InChI: InChI=1S/C46H70N6O15S3/c1-45(2,3)39-33-36(67-42-32-35(15-17-38(39)42)51(20-11-31-69(57,58)59)22-23-64-26-27-66-29-28-65-25-24-63-5)12-9-13-43-46(4,19-10-30-68(54,55)56)40-34-37(70(60,61)62)16-18-41(40)52(43)21-8-6-7-14-44(53)48-50-49-47/h9,12-13,15-18,32-34,49-50H,6-8,10-11,14,19-31,47H2,1-5H3,(H3-,48,53,54,55,56,57,58,59,60,61,62)/p+1
• InChIKey: OMARKZDKSVBHBH-UHFFFAOYSA-O
• XLogP: 3.58
• TPSA: 298.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1044.30
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-[(E,3E)-3-[1-[6-(2-hydrazinylhydrazinyl)-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium?

The IUPAC name of [4-tert-butyl-2-[(E,3E)-3-[1-[6-(2-hydrazinylhydrazinyl)-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium (CID 140696973) is [4-tert-butyl-2-[(E,3E)-3-[1-[6-(2-hydrazinylhydrazinyl)-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium.

What is the SMILES notation for [4-tert-butyl-2-[(E,3E)-3-[1-[6-(2-hydrazinylhydrazinyl)-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium?

The canonical SMILES for [4-tert-butyl-2-[(E,3E)-3-[1-[6-(2-hydrazinylhydrazinyl)-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium is COCCOCCOCCOCC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCCCC(=O)NNNN)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)oc-2c1.

What is the InChIKey of [4-tert-butyl-2-[(E,3E)-3-[1-[6-(2-hydrazinylhydrazinyl)-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium?

The InChIKey is OMARKZDKSVBHBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H70N6O15S3/c1-45(2,3)39-33-36(67-42-32-35(15-17-38(39)42)51(20-11-31-69(57,58)59)22-23-64-26-27-66-29-28-65-25-24-63-5)12-9-13-43-46(4,19-10-30-68(54,55)56)40-34-37(70(60,61)62)16-18-41(40)52(43)21-8-6-7-14-44(53)48-50-49-47/h9,12-13,15-18,32-34,49-50H,6-8,10-11,14,19-31,47H2,1-5H3,(H3-,48,53,54,55,56,57,58,59,60,61,62)/p+1.

What are the key properties of [4-tert-butyl-2-[(E,3E)-3-[1-[6-(2-hydrazinylhydrazinyl)-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium?

[4-tert-butyl-2-[(E,3E)-3-[1-[6-(2-hydrazinylhydrazinyl)-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium has a molecular weight of 1044.30 g/mol, XLogP of 3.58, 31 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-2-[(E,3E)-3-[1-[6-(2-hydrazinylhydrazinyl)-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 140696973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).