(2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

C44H56N3O15S2- — CID 154018464

About (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

(2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 154018464) has the molecular formula C44H56N3O15S2- and a molecular weight of 931.07 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 154018464
• Molecular Formula: C44H56N3O15S2-
• Molecular Weight: 931.07 g/mol
• Exact Mass: 930.32
• IUPAC Name: (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: COCCOCC[N+](CCOCCOC)=c1ccc2c(/C=C/C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCS(=O)(=O)[O-])ccoc-2c1
• InChI: InChI=1S/C44H57N3O15S2/c1-44(19-8-30-63(51,52)53)37-32-35(64(54,55)56)13-15-38(37)46(20-6-4-5-11-43(50)62-47-41(48)16-17-42(47)49)40(44)10-7-9-33-18-23-61-39-31-34(12-14-36(33)39)45(21-24-59-28-26-57-2)22-25-60-29-27-58-3/h7,9-10,12-15,18,23,31-32H,4-6,8,11,16-17,19-22,24-30H2,1-3H3,(H-,51,52,53,54,55,56)/p-1
• InChIKey: QLLDMNDKPQWRIB-UHFFFAOYSA-M
• XLogP: 3.55
• TPSA: 234.39 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.07
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (CID 154018464) is (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is COCCOCC[N+](CCOCCOC)=c1ccc2c(/C=C/C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCS(=O)(=O)[O-])ccoc-2c1.

What is the InChIKey of (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is QLLDMNDKPQWRIB-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H57N3O15S2/c1-44(19-8-30-63(51,52)53)37-32-35(64(54,55)56)13-15-38(37)46(20-6-4-5-11-43(50)62-47-41(48)16-17-42(47)49)40(44)10-7-9-33-18-23-61-39-31-34(12-14-36(33)39)45(21-24-59-28-26-57-2)22-25-60-29-27-58-3/h7,9-10,12-15,18,23,31-32H,4-6,8,11,16-17,19-22,24-30H2,1-3H3,(H-,51,52,53,54,55,56)/p-1.

What are the key properties of (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

(2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 931.07 g/mol, XLogP of 3.55, 26 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 154018464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).