[4-tert-butyl-2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium

C45H63N2O10S+ — CID 140697239

About [4-tert-butyl-2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium

[4-tert-butyl-2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium (PubChem CID 140697239) has the molecular formula C45H63N2O10S+ and a molecular weight of 824.07 g/mol. Its IUPAC name is [4-tert-butyl-2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium.

Molecular Properties

• Compound Name: [4-tert-butyl-2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium
• PubChem CID: 140697239
• Molecular Formula: C45H63N2O10S+
• Molecular Weight: 824.07 g/mol
• Exact Mass: 823.42
• IUPAC Name: [4-tert-butyl-2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium
• SMILES: CC/[N+](CCOCCOCCOCCOC)=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)oc-2c1
• InChI: InChI=1S/C45H62N2O10S/c1-8-46(23-24-54-27-28-56-30-29-55-26-25-53-7)34-18-20-37-38(44(2,3)4)32-35(57-41(37)31-34)15-11-9-12-16-42-45(5,6)39-33-36(58(50,51)52)19-21-40(39)47(42)22-14-10-13-17-43(48)49/h9,11-12,15-16,18-21,31-33H,8,10,13-14,17,22-30H2,1-7H3,(H-,48,49,50,51,52)/p+1
• InChIKey: CHBOQJLTNGKOCZ-UHFFFAOYSA-O
• XLogP: 7.31
• TPSA: 147.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.07
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [4-tert-butyl-2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium?

The IUPAC name of [4-tert-butyl-2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium (CID 140697239) is [4-tert-butyl-2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium.

What is the SMILES notation for [4-tert-butyl-2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium?

The canonical SMILES for [4-tert-butyl-2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium is CC/[N+](CCOCCOCCOCCOC)=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)oc-2c1.

What is the InChIKey of [4-tert-butyl-2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium?

The InChIKey is CHBOQJLTNGKOCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H62N2O10S/c1-8-46(23-24-54-27-28-56-30-29-55-26-25-53-7)34-18-20-37-38(44(2,3)4)32-35(57-41(37)31-34)15-11-9-12-16-42-45(5,6)39-33-36(58(50,51)52)19-21-40(39)47(42)22-14-10-13-17-43(48)49/h9,11-12,15-16,18-21,31-33H,8,10,13-14,17,22-30H2,1-7H3,(H-,48,49,50,51,52)/p+1.

What are the key properties of [4-tert-butyl-2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium?

[4-tert-butyl-2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium has a molecular weight of 824.07 g/mol, XLogP of 7.31, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-2-[(1E,3E,5E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]chromen-7-ylidene]-ethyl-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium is sourced from PubChem (CID 140697239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).