[4-tert-butyl-2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium

C50H75N2O14S+ — CID 123419741

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

[4-tert-butyl-2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium (PubChem CID 123419741) has the molecular formula C50H75N2O14S+ and a molecular weight of 960.22 g/mol. Its IUPAC name is [4-tert-butyl-2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium.

Molecular Properties

• Compound Name: [4-tert-butyl-2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium
• PubChem CID: 123419741
• Molecular Formula: C50H75N2O14S+
• Molecular Weight: 960.22 g/mol
• Exact Mass: 959.49
• IUPAC Name: [4-tert-butyl-2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium
• SMILES: COCCOCCOCCOCC[N+](CCOCCOCCOCCOC)=c1ccc2c(C(C)(C)C)cc(C=CC=C3N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)oc-2c1
• InChI: InChI=1S/C50H74N2O14S/c1-49(2,3)43-37-40(12-11-13-47-50(4,5)44-38-41(67(55,56)57)16-18-45(44)52(47)19-10-8-9-14-48(53)54)66-46-36-39(15-17-42(43)46)51(20-22-60-28-30-64-34-32-62-26-24-58-6)21-23-61-29-31-65-35-33-63-27-25-59-7/h11-13,15-18,36-38H,8-10,14,19-35H2,1-7H3,(H-,53,54,55,56,57)/p+1
• InChIKey: ADFBXUGBPBHKGY-UHFFFAOYSA-O
• XLogP: 6.43
• TPSA: 184.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.22
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium?

The IUPAC name of [4-tert-butyl-2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium (CID 123419741) is [4-tert-butyl-2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium.

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

The canonical SMILES for [4-tert-butyl-2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium is COCCOCCOCCOCC[N+](CCOCCOCCOCCOC)=c1ccc2c(C(C)(C)C)cc(C=CC=C3N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)oc-2c1.

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

The InChIKey is ADFBXUGBPBHKGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H74N2O14S/c1-49(2,3)43-37-40(12-11-13-47-50(4,5)44-38-41(67(55,56)57)16-18-45(44)52(47)19-10-8-9-14-48(53)54)66-46-36-39(15-17-42(43)46)51(20-22-60-28-30-64-34-32-62-26-24-58-6)21-23-61-29-31-65-35-33-63-27-25-59-7/h11-13,15-18,36-38H,8-10,14,19-35H2,1-7H3,(H-,53,54,55,56,57)/p+1.

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

[4-tert-butyl-2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium has a molecular weight of 960.22 g/mol, XLogP of 6.43, 33 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium is sourced from PubChem (CID 123419741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).