3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate

C48H50N3O11S2- — CID 140696898

About 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate

3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate (PubChem CID 140696898) has the molecular formula C48H50N3O11S2- and a molecular weight of 909.07 g/mol. Its IUPAC name is 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• PubChem CID: 140696898
• Molecular Formula: C48H50N3O11S2-
• Molecular Weight: 909.07 g/mol
• Exact Mass: 908.29
• IUPAC Name: 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• SMILES: CCN1c2cc3c(cc2C(C)=CC1(C)C)/C(=C/C=C/C=C/C1=[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/C48H51N3O11S2/c1-6-50-40-30-42-37(29-36(40)32(2)31-47(50,3)4)34(27-41(61-42)33-15-9-7-10-16-33)17-11-8-12-18-43-48(5,24-13-19-46(54)62-51-44(52)22-23-45(51)53)38-28-35(64(58,59)60)20-21-39(38)49(43)25-14-26-63(55,56)57/h7-12,15-18,20-21,27-31H,6,13-14,19,22-26H2,1-5H3,(H-,55,56,57,58,59,60)/p-1
• InChIKey: NKSRBKNFXQXJSM-UHFFFAOYSA-M
• XLogP: 7.31
• TPSA: 193.56 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.07
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The IUPAC name of 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate (CID 140696898) is 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate.

What is the SMILES notation for 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The canonical SMILES for 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate is CCN1c2cc3c(cc2C(C)=CC1(C)C)/C(=C/C=C/C=C/C1=[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-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The InChIKey is NKSRBKNFXQXJSM-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H51N3O11S2/c1-6-50-40-30-42-37(29-36(40)32(2)31-47(50,3)4)34(27-41(61-42)33-15-9-7-10-16-33)17-11-8-12-18-43-48(5,24-13-19-46(54)62-51-44(52)22-23-45(51)53)38-28-35(64(58,59)60)20-21-39(38)49(43)25-14-26-63(55,56)57/h7-12,15-18,20-21,27-31H,6,13-14,19,22-26H2,1-5H3,(H-,55,56,57,58,59,60)/p-1.

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

3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate has a molecular weight of 909.07 g/mol, XLogP of 7.31, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[(1E,3E,5E)-5-(9-ethyl-6,8,8-trimethyl-2-phenylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate is sourced from PubChem (CID 140696898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).