3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[3-[9-(2-methoxyethyl)-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

C47H52N3O12S2+ — CID 147096161

About 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[3-[9-(2-methoxyethyl)-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-methoxyethyl)-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 147096161) has the molecular formula C47H52N3O12S2+ and a molecular weight of 915.08 g/mol. Its IUPAC name is 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[3-[9-(2-methoxyethyl)-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-methoxyethyl)-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: 147096161
• Molecular Formula: C47H52N3O12S2+
• Molecular Weight: 915.08 g/mol
• Exact Mass: 914.30
• IUPAC Name: 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[3-[9-(2-methoxyethyl)-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: COCCN1c2cc3c(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/C47H51N3O12S2/c1-31-30-46(2,3)49(23-24-60-5)39-29-41-36(28-35(31)39)33(26-40(61-41)32-12-7-6-8-13-32)14-9-15-42-47(4,21-10-16-45(53)62-50-43(51)19-20-44(50)52)37-27-34(64(57,58)59)17-18-38(37)48(42)22-11-25-63(54,55)56/h6-9,12-15,17-18,26-30H,10-11,16,19-25H2,1-5H3,(H-,54,55,56,57,58,59)/p+1
• InChIKey: BJTUHPUQSUECSM-UHFFFAOYSA-O
• XLogP: 7.07
• TPSA: 197.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.08
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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-methoxyethyl)-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-methoxyethyl)-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 147096161) is 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[3-[9-(2-methoxyethyl)-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-methoxyethyl)-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-methoxyethyl)-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 COCCN1c2cc3c(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-methoxyethyl)-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 BJTUHPUQSUECSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H51N3O12S2/c1-31-30-46(2,3)49(23-24-60-5)39-29-41-36(28-35(31)39)33(26-40(61-41)32-12-7-6-8-13-32)14-9-15-42-47(4,21-10-16-45(53)62-50-43(51)19-20-44(50)52)37-27-34(64(57,58)59)17-18-38(37)48(42)22-11-25-63(54,55)56/h6-9,12-15,17-18,26-30H,10-11,16,19-25H2,1-5H3,(H-,54,55,56,57,58,59)/p+1.

What are the key properties of 3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-2-[3-[9-(2-methoxyethyl)-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-methoxyethyl)-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 915.08 g/mol, XLogP of 7.07, 16 rotatable bonds, 2 hydrogen bond donors, and 11 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-methoxyethyl)-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 147096161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).