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

C47H56N3O12S2- — CID 140697136

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

2-[(1E,3E,5E)-5-[2-tert-butyl-9-(2-methoxyethyl)-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate (PubChem CID 140697136) has the molecular formula C47H56N3O12S2- and a molecular weight of 919.11 g/mol. Its IUPAC name is 2-[(1E,3E,5E)-5-[2-tert-butyl-9-(2-methoxyethyl)-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 2-[(1E,3E,5E)-5-[2-tert-butyl-9-(2-methoxyethyl)-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• PubChem CID: 140697136
• Molecular Formula: C47H56N3O12S2-
• Molecular Weight: 919.11 g/mol
• Exact Mass: 918.33
• IUPAC Name: 2-[(1E,3E,5E)-5-[2-tert-butyl-9-(2-methoxyethyl)-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
• SMILES: COCCN1c2cc3c(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(C(C)(C)C)O3
• InChI: InChI=1S/C47H57N3O12S2/c1-31-30-46(5,6)49(23-24-60-8)38-29-39-35(28-34(31)38)32(26-41(61-39)45(2,3)4)14-10-9-11-15-40-47(7,21-12-16-44(53)62-50-42(51)19-20-43(50)52)36-27-33(64(57,58)59)17-18-37(36)48(40)22-13-25-63(54,55)56/h9-11,14-15,17-18,26-30H,12-13,16,19-25H2,1-8H3,(H-,54,55,56,57,58,59)/p-1
• InChIKey: LEBQLQAMXUVYOJ-UHFFFAOYSA-M
• XLogP: 6.83
• TPSA: 202.79 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.11
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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 2-[(1E,3E,5E)-5-[2-tert-butyl-9-(2-methoxyethyl)-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The IUPAC name of 2-[(1E,3E,5E)-5-[2-tert-butyl-9-(2-methoxyethyl)-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate (CID 140697136) is 2-[(1E,3E,5E)-5-[2-tert-butyl-9-(2-methoxyethyl)-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate.

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

The canonical SMILES for 2-[(1E,3E,5E)-5-[2-tert-butyl-9-(2-methoxyethyl)-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate is COCCN1c2cc3c(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(C(C)(C)C)O3.

What is the InChIKey of 2-[(1E,3E,5E)-5-[2-tert-butyl-9-(2-methoxyethyl)-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate?

The InChIKey is LEBQLQAMXUVYOJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H57N3O12S2/c1-31-30-46(5,6)49(23-24-60-8)38-29-39-35(28-34(31)38)32(26-41(61-39)45(2,3)4)14-10-9-11-15-40-47(7,21-12-16-44(53)62-50-42(51)19-20-43(50)52)36-27-33(64(57,58)59)17-18-37(36)48(40)22-13-25-63(54,55)56/h9-11,14-15,17-18,26-30H,12-13,16,19-25H2,1-8H3,(H-,54,55,56,57,58,59)/p-1.

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

2-[(1E,3E,5E)-5-[2-tert-butyl-9-(2-methoxyethyl)-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate has a molecular weight of 919.11 g/mol, XLogP of 6.83, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5E)-5-[2-tert-butyl-9-(2-methoxyethyl)-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate is sourced from PubChem (CID 140697136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).