2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

C44H54N3O11S2+ — CID 135474570

About 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (PubChem CID 135474570) has the molecular formula C44H54N3O11S2+ and a molecular weight of 865.06 g/mol. Its IUPAC name is 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• PubChem CID: 135474570
• Molecular Formula: C44H54N3O11S2+
• Molecular Weight: 865.06 g/mol
• Exact Mass: 864.32
• IUPAC Name: 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• SMILES: CCN1c2cc3c(cc2C(C)=CC1(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/C44H53N3O11S2/c1-9-46-35-26-36-32(25-31(35)28(2)27-43(46,6)7)29(23-38(57-36)42(3,4)5)13-10-14-37-44(8,20-11-15-41(50)58-47-39(48)18-19-40(47)49)33-24-30(60(54,55)56)16-17-34(33)45(37)21-12-22-59(51,52)53/h10,13-14,16-17,23-27H,9,11-12,15,18-22H2,1-8H3,(H-,51,52,53,54,55,56)/p+1
• InChIKey: OKAHCPJSEIOZCZ-UHFFFAOYSA-O
• XLogP: 7.33
• TPSA: 187.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.06
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The IUPAC name of 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (CID 135474570) is 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

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

The canonical SMILES for 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is CCN1c2cc3c(cc2C(C)=CC1(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-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The InChIKey is OKAHCPJSEIOZCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H53N3O11S2/c1-9-46-35-26-36-32(25-31(35)28(2)27-43(46,6)7)29(23-38(57-36)42(3,4)5)13-10-14-37-44(8,20-11-15-41(50)58-47-39(48)18-19-40(47)49)33-24-30(60(54,55)56)16-17-34(33)45(37)21-12-22-59(51,52)53/h10,13-14,16-17,23-27H,9,11-12,15,18-22H2,1-8H3,(H-,51,52,53,54,55,56)/p+1.

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

2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid has a molecular weight of 865.06 g/mol, XLogP of 7.33, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,3E)-3-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)prop-1-enyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 135474570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).