[4-[(E,3Z)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-diethylazanium

C43H48N3O11S2+ — CID 135410140

About [4-[(E,3Z)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-diethylazanium

[4-[(E,3Z)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-diethylazanium (PubChem CID 135410140) has the molecular formula C43H48N3O11S2+ and a molecular weight of 847.00 g/mol. Its IUPAC name is [4-[(E,3Z)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [4-[(E,3Z)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-diethylazanium
• PubChem CID: 135410140
• Molecular Formula: C43H48N3O11S2+
• Molecular Weight: 847.00 g/mol
• Exact Mass: 846.27
• IUPAC Name: [4-[(E,3Z)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-diethylazanium
• SMILES: CC[N+](CC)=c1ccc2c(/C=C/C=C3\N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCC(=O)ON3C(=O)CCC3=O)c(C)c(-c3ccccc3)oc-2c1
• InChI: InChI=1S/C43H47N3O11S2/c1-5-44(6-2)31-18-20-34-33(29(3)42(56-37(34)27-31)30-13-8-7-9-14-30)15-10-16-38-43(4,24-11-17-41(49)57-46-39(47)22-23-40(46)48)35-28-32(59(53,54)55)19-21-36(35)45(38)25-12-26-58(50,51)52/h7-10,13-16,18-21,27-28H,5-6,11-12,17,22-26H2,1-4H3,(H-,50,51,52,53,54,55)/p+1
• InChIKey: AMYVESYBNZKRHS-UHFFFAOYSA-O
• XLogP: 6.15
• TPSA: 191.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.00
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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 [4-[(E,3Z)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-diethylazanium?

The IUPAC name of [4-[(E,3Z)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-diethylazanium (CID 135410140) is [4-[(E,3Z)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-diethylazanium.

What is the SMILES notation for [4-[(E,3Z)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-diethylazanium?

The canonical SMILES for [4-[(E,3Z)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-diethylazanium is CC[N+](CC)=c1ccc2c(/C=C/C=C3\N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCC(=O)ON3C(=O)CCC3=O)c(C)c(-c3ccccc3)oc-2c1.

What is the InChIKey of [4-[(E,3Z)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-diethylazanium?

The InChIKey is AMYVESYBNZKRHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H47N3O11S2/c1-5-44(6-2)31-18-20-34-33(29(3)42(56-37(34)27-31)30-13-8-7-9-14-30)15-10-16-38-43(4,24-11-17-41(49)57-46-39(47)22-23-40(46)48)35-28-32(59(53,54)55)19-21-36(35)45(38)25-12-26-58(50,51)52/h7-10,13-16,18-21,27-28H,5-6,11-12,17,22-26H2,1-4H3,(H-,50,51,52,53,54,55)/p+1.

What are the key properties of [4-[(E,3Z)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-diethylazanium?

[4-[(E,3Z)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-diethylazanium has a molecular weight of 847.00 g/mol, XLogP of 6.15, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E,3Z)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-2-phenylchromen-7-ylidene]-diethylazanium is sourced from PubChem (CID 135410140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).