3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[3-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

C57H72N3O17S2+ — CID 154018498

About 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[3-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[3-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (PubChem CID 154018498) has the molecular formula C57H72N3O17S2+ and a molecular weight of 1135.34 g/mol. Its IUPAC name is 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[3-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[3-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• PubChem CID: 154018498
• Molecular Formula: C57H72N3O17S2+
• Molecular Weight: 1135.34 g/mol
• Exact Mass: 1134.43
• IUPAC Name: 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[3-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• SMILES: COCCOCCOCCOCCOCCOCCN1c2cc3c(cc2C(C)=CC1(C)C)C(=CC=CC1=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)CCCC(=O)ON1C(=O)CCC1=O)C=C(c1ccccc1)O3
• InChI: InChI=1S/C57H71N3O17S2/c1-41-40-56(2,3)59(23-24-71-27-28-73-31-32-75-34-33-74-30-29-72-26-25-70-5)49-39-51-46(38-45(41)49)43(36-50(76-51)42-12-7-6-8-13-42)14-9-15-52-57(4,21-10-16-55(63)77-60-53(61)19-20-54(60)62)47-37-44(79(67,68)69)17-18-48(47)58(52)22-11-35-78(64,65)66/h6-9,12-15,17-18,36-40H,10-11,16,19-35H2,1-5H3,(H-,64,65,66,67,68,69)/p+1
• InChIKey: MPWVSYPJUFEFSU-UHFFFAOYSA-O
• XLogP: 7.15
• TPSA: 243.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.34
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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': '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 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[3-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The IUPAC name of 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[3-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (CID 154018498) is 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[3-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

What is the SMILES notation for 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[3-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The canonical SMILES for 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[3-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is COCCOCCOCCOCCOCCOCCN1c2cc3c(cc2C(C)=CC1(C)C)C(=CC=CC1=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)CCCC(=O)ON1C(=O)CCC1=O)C=C(c1ccccc1)O3.

What is the InChIKey of 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[3-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The InChIKey is MPWVSYPJUFEFSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H71N3O17S2/c1-41-40-56(2,3)59(23-24-71-27-28-73-31-32-75-34-33-74-30-29-72-26-25-70-5)49-39-51-46(38-45(41)49)43(36-50(76-51)42-12-7-6-8-13-42)14-9-15-52-57(4,21-10-16-55(63)77-60-53(61)19-20-54(60)62)47-37-44(79(67,68)69)17-18-48(47)58(52)22-11-35-78(64,65)66/h6-9,12-15,17-18,36-40H,10-11,16,19-35H2,1-5H3,(H-,64,65,66,67,68,69)/p+1.

What are the key properties of 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[3-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[3-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid has a molecular weight of 1135.34 g/mol, XLogP of 7.15, 31 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[3-[9-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]prop-1-enyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 154018498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).