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

C53H62N3O14S2+ — CID 153071695

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

3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[5-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (PubChem CID 153071695) has the molecular formula C53H62N3O14S2+ and a molecular weight of 1029.22 g/mol. Its IUPAC name is 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[5-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-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-[5-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• PubChem CID: 153071695
• Molecular Formula: C53H62N3O14S2+
• Molecular Weight: 1029.22 g/mol
• Exact Mass: 1028.37
• IUPAC Name: 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[5-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• SMILES: COCCOCCOCCN1c2cc3c(cc2C(C)=CC1(C)C)C(=CC=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/C53H61N3O14S2/c1-37-36-52(2,3)55(25-26-67-29-30-68-28-27-66-5)45-35-47-42(34-41(37)45)39(32-46(69-47)38-14-8-6-9-15-38)16-10-7-11-17-48-53(4,23-12-18-51(59)70-56-49(57)21-22-50(56)58)43-33-40(72(63,64)65)19-20-44(43)54(48)24-13-31-71(60,61)62/h6-11,14-17,19-20,32-36H,12-13,18,21-31H2,1-5H3,(H-,60,61,62,63,64,65)/p+1
• InChIKey: VLMCBXDREUJBMH-UHFFFAOYSA-O
• XLogP: 7.66
• TPSA: 215.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.22
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[5-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-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-[5-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (CID 153071695) is 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[5-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-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-[5-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-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-[5-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is COCCOCCOCCN1c2cc3c(cc2C(C)=CC1(C)C)C(=CC=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-[5-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The InChIKey is VLMCBXDREUJBMH-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H61N3O14S2/c1-37-36-52(2,3)55(25-26-67-29-30-68-28-27-66-5)45-35-47-42(34-41(37)45)39(32-46(69-47)38-14-8-6-9-15-38)16-10-7-11-17-48-53(4,23-12-18-51(59)70-56-49(57)21-22-50(56)58)43-33-40(72(63,64)65)19-20-44(43)54(48)24-13-31-71(60,61)62/h6-11,14-17,19-20,32-36H,12-13,18,21-31H2,1-5H3,(H-,60,61,62,63,64,65)/p+1.

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

3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[5-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid has a molecular weight of 1029.22 g/mol, XLogP of 7.66, 23 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[5-[9-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 153071695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).