(2E)-2-[(E)-3-[10-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-3λ3-ioda-2-oxabicyclo[5.4.0]undeca-1(7),3,5,8,10-pentaen-6-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

C52H72IN3O19S2-2 — CID 144584007

About (2E)-2-[(E)-3-[10-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-3λ3-ioda-2-oxabicyclo[5.4.0]undeca-1(7),3,5,8,10-pentaen-6-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-[10-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-3λ3-ioda-2-oxabicyclo[5.4.0]undeca-1(7),3,5,8,10-pentaen-6-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 144584007) has the molecular formula C52H72IN3O19S2-2 and a molecular weight of 1234.19 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[10-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-3λ3-ioda-2-oxabicyclo[5.4.0]undeca-1(7),3,5,8,10-pentaen-6-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-[10-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-3λ3-ioda-2-oxabicyclo[5.4.0]undeca-1(7),3,5,8,10-pentaen-6-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 144584007
• Molecular Formula: C52H72IN3O19S2-2
• Molecular Weight: 1234.19 g/mol
• Exact Mass: 1233.33
• IUPAC Name: (2E)-2-[(E)-3-[10-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-3λ3-ioda-2-oxabicyclo[5.4.0]undeca-1(7),3,5,8,10-pentaen-6-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: COCCOCCOCCOCCN(CCOCCOCCOCCOC)c1ccc2c(c1)OI=CC=C2/C=C/C=C1/N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)[O-])cc2C1(C)CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C52H74IN3O19S2/c1-52(19-8-38-76(60,61)62)45-40-43(77(63,64)65)13-15-46(45)55(21-6-4-5-11-51(59)75-56-49(57)16-17-50(56)58)48(52)10-7-9-41-18-20-53-74-47-39-42(12-14-44(41)47)54(22-24-68-30-32-72-36-34-70-28-26-66-2)23-25-69-31-33-73-37-35-71-29-27-67-3/h7,9-10,12-15,18,20,39-40H,4-6,8,11,16-17,19,21-38H2,1-3H3,(H,60,61,62)(H,63,64,65)/p-2/b9-7+,48-10+
• InChIKey: ULBOYUIYJKHWIR-HOPASUPHSA-L
• XLogP: 4.96
• TPSA: 267.63 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 39
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1234.19
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-[10-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-3λ3-ioda-2-oxabicyclo[5.4.0]undeca-1(7),3,5,8,10-pentaen-6-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-[10-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-3λ3-ioda-2-oxabicyclo[5.4.0]undeca-1(7),3,5,8,10-pentaen-6-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (CID 144584007) is (2E)-2-[(E)-3-[10-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-3λ3-ioda-2-oxabicyclo[5.4.0]undeca-1(7),3,5,8,10-pentaen-6-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-[10-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-3λ3-ioda-2-oxabicyclo[5.4.0]undeca-1(7),3,5,8,10-pentaen-6-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-[10-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-3λ3-ioda-2-oxabicyclo[5.4.0]undeca-1(7),3,5,8,10-pentaen-6-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is COCCOCCOCCOCCN(CCOCCOCCOCCOC)c1ccc2c(c1)OI=CC=C2/C=C/C=C1/N(CCCCCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)[O-])cc2C1(C)CCCS(=O)(=O)[O-].

What is the InChIKey of (2E)-2-[(E)-3-[10-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-3λ3-ioda-2-oxabicyclo[5.4.0]undeca-1(7),3,5,8,10-pentaen-6-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 ULBOYUIYJKHWIR-HOPASUPHSA-L. The full InChI is InChI=1S/C52H74IN3O19S2/c1-52(19-8-38-76(60,61)62)45-40-43(77(63,64)65)13-15-46(45)55(21-6-4-5-11-51(59)75-56-49(57)16-17-50(56)58)48(52)10-7-9-41-18-20-53-74-47-39-42(12-14-44(41)47)54(22-24-68-30-32-72-36-34-70-28-26-66-2)23-25-69-31-33-73-37-35-71-29-27-67-3/h7,9-10,12-15,18,20,39-40H,4-6,8,11,16-17,19,21-38H2,1-3H3,(H,60,61,62)(H,63,64,65)/p-2/b9-7+,48-10+.

What are the key properties of (2E)-2-[(E)-3-[10-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-3λ3-ioda-2-oxabicyclo[5.4.0]undeca-1(7),3,5,8,10-pentaen-6-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-[10-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-3λ3-ioda-2-oxabicyclo[5.4.0]undeca-1(7),3,5,8,10-pentaen-6-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 1234.19 g/mol, XLogP of 4.96, 39 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[10-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]amino]-3λ3-ioda-2-oxabicyclo[5.4.0]undeca-1(7),3,5,8,10-pentaen-6-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 144584007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).