(2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-2-tert-butylchromen-4-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate

C54H81N2O19S2- — CID 140696911

About (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-2-tert-butylchromen-4-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate

(2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-2-tert-butylchromen-4-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 140696911) has the molecular formula C54H81N2O19S2- and a molecular weight of 1126.37 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-2-tert-butylchromen-4-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-2-tert-butylchromen-4-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 140696911
• Molecular Formula: C54H81N2O19S2-
• Molecular Weight: 1126.37 g/mol
• Exact Mass: 1125.49
• IUPAC Name: (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-2-tert-butylchromen-4-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: COCCOCCOCCOCCOCC[N+](CCOCCOCCOCCOCCOC)=c1ccc2c(/C=C/C=C3\N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)O)cc(C(C)(C)C)oc-2c1
• InChI: InChI=1S/C54H82N2O19S2/c1-53(2,3)51-40-43(10-7-11-50-54(4,17-8-12-52(57)58)47-42-45(77(62,63)64)14-16-48(47)56(50)18-9-39-76(59,60)61)46-15-13-44(41-49(46)75-51)55(19-21-67-27-29-71-35-37-73-33-31-69-25-23-65-5)20-22-68-28-30-72-36-38-74-34-32-70-26-24-66-6/h7,10-11,13-16,40-42H,8-9,12,17-39H2,1-6H3,(H2-,57,58,59,60,61,62,63,64)/p-1
• InChIKey: DUPSOSVGTQFUFN-UHFFFAOYSA-M
• XLogP: 4.65
• TPSA: 263.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 41
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1126.37
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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 (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-2-tert-butylchromen-4-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-2-tert-butylchromen-4-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate (CID 140696911) is (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-2-tert-butylchromen-4-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-2-tert-butylchromen-4-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-2-tert-butylchromen-4-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate is COCCOCCOCCOCCOCC[N+](CCOCCOCCOCCOCCOC)=c1ccc2c(/C=C/C=C3\N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)O)cc(C(C)(C)C)oc-2c1.

What is the InChIKey of (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-2-tert-butylchromen-4-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is DUPSOSVGTQFUFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C54H82N2O19S2/c1-53(2,3)51-40-43(10-7-11-50-54(4,17-8-12-52(57)58)47-42-45(77(62,63)64)14-16-48(47)56(50)18-9-39-76(59,60)61)46-15-13-44(41-49(46)75-51)55(19-21-67-27-29-71-35-37-73-33-31-69-25-23-65-5)20-22-68-28-30-72-36-38-74-34-32-70-26-24-66-6/h7,10-11,13-16,40-42H,8-9,12,17-39H2,1-6H3,(H2-,57,58,59,60,61,62,63,64)/p-1.

What are the key properties of (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-2-tert-butylchromen-4-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

(2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-2-tert-butylchromen-4-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 1126.37 g/mol, XLogP of 4.65, 41 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-2-tert-butylchromen-4-yl]prop-2-enylidene]-3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 140696911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).