4-[4-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]butane-1-sulfonate;methane

C42H53F4N3O10S2 — CID 161175296

About 4-[4-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]butane-1-sulfonate;methane

4-[4-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]butane-1-sulfonate;methane (PubChem CID 161175296) has the molecular formula C42H53F4N3O10S2 and a molecular weight of 900.02 g/mol. Its IUPAC name is 4-[4-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]butane-1-sulfonate;methane.

Molecular Properties

• Compound Name: 4-[4-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]butane-1-sulfonate;methane
• PubChem CID: 161175296
• Molecular Formula: C42H53F4N3O10S2
• Molecular Weight: 900.02 g/mol
• Exact Mass: 899.31
• IUPAC Name: 4-[4-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]butane-1-sulfonate;methane
• SMILES: C.C.CC1(CCCCCC(=O)ON2C(=O)CCC2=O)C(=CC=Cc2cc[n+](CCCCS(=O)(=O)[O-])c3ccccc23)N(CCCCS(=O)(=O)O)c2cc(F)cc(C(F)(F)F)c21
• InChI: InChI=1S/C40H45F4N3O10S2.2CH4/c1-39(20-6-2-3-16-37(50)57-47-35(48)17-18-36(47)49)34(46(22-8-10-25-59(54,55)56)33-27-29(41)26-31(38(33)39)40(42,43)44)15-11-12-28-19-23-45(21-7-9-24-58(51,52)53)32-14-5-4-13-30(28)32;;/h4-5,11-15,19,23,26-27H,2-3,6-10,16-18,20-22,24-25H2,1H3,(H-,51,52,53,54,55,56);2*1H4
• InChIKey: URSLGNUXMOXANS-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 182.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.02
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-[4-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]butane-1-sulfonate;methane?

The IUPAC name of 4-[4-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]butane-1-sulfonate;methane (CID 161175296) is 4-[4-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]butane-1-sulfonate;methane.

What is the SMILES notation for 4-[4-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]butane-1-sulfonate;methane?

The canonical SMILES for 4-[4-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]butane-1-sulfonate;methane is C.C.CC1(CCCCCC(=O)ON2C(=O)CCC2=O)C(=CC=Cc2cc[n+](CCCCS(=O)(=O)[O-])c3ccccc23)N(CCCCS(=O)(=O)O)c2cc(F)cc(C(F)(F)F)c21.

What is the InChIKey of 4-[4-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]butane-1-sulfonate;methane?

The InChIKey is URSLGNUXMOXANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F4N3O10S2.2CH4/c1-39(20-6-2-3-16-37(50)57-47-35(48)17-18-36(47)49)34(46(22-8-10-25-59(54,55)56)33-27-29(41)26-31(38(33)39)40(42,43)44)15-11-12-28-19-23-45(21-7-9-24-58(51,52)53)32-14-5-4-13-30(28)32;;/h4-5,11-15,19,23,26-27H,2-3,6-10,16-18,20-22,24-25H2,1H3,(H-,51,52,53,54,55,56);2*1H4.

What are the key properties of 4-[4-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]butane-1-sulfonate;methane?

4-[4-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]butane-1-sulfonate;methane has a molecular weight of 900.02 g/mol, XLogP of 7.78, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-fluoro-3-methyl-1-(4-sulfobutyl)-4-(trifluoromethyl)indol-2-ylidene]prop-1-enyl]quinolin-1-ium-1-yl]butane-1-sulfonate;methane is sourced from PubChem (CID 161175296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).