[4-[2-(2,2-dimethylbutanoylamino)-3-ethoxy-3-oxopropyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-(2,2-dimethylbutanoylamino)-2-formyloxyethyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide

C178H194F12N12O25S9 — CID 157445033

About [4-[2-(2,2-dimethylbutanoylamino)-3-ethoxy-3-oxopropyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-(2,2-dimethylbutanoylamino)-2-formyloxyethyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide

[4-[2-(2,2-dimethylbutanoylamino)-3-ethoxy-3-oxopropyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-(2,2-dimethylbutanoylamino)-2-formyloxyethyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide (PubChem CID 157445033) has the molecular formula C178H194F12N12O25S9 and a molecular weight of 3418.15 g/mol. Its IUPAC name is [4-[2-(2,2-dimethylbutanoylamino)-3-ethoxy-3-oxopropyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-(2,2-dimethylbutanoylamino)-2-formyloxyethyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide.

Molecular Properties

• Compound Name: [4-[2-(2,2-dimethylbutanoylamino)-3-ethoxy-3-oxopropyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-(2,2-dimethylbutanoylamino)-2-formyloxyethyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide
• PubChem CID: 157445033
• Molecular Formula: C178H194F12N12O25S9
• Molecular Weight: 3418.15 g/mol
• Exact Mass: 3415.16
• IUPAC Name: [4-[2-(2,2-dimethylbutanoylamino)-3-ethoxy-3-oxopropyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-(2,2-dimethylbutanoylamino)-2-formyloxyethyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide
• SMILES: CCC(C)(C)C(=O)NC(CSc1c(F)c(F)c(S(=O)(=O)[N-]S(=O)(=O)c2ccccc2-c2c3cc/c(=[NH+]/c4c(C(C)C)cccc4C(C)C)cc-3oc3cc(Nc4c(C(C)C)cccc4C(C)C)ccc23)c(F)c1F)OC=O.CCC(C)(C)C(=O)OCCNC(=O)OCCSc1c(F)c(F)c(S(=O)(=O)[N-]S(=O)(=O)c2ccccc2-c2c3cc/c(=[NH+]/c4c(C(C)C)cccc4C(C)C)cc-3oc3cc(Nc4c(C(C)C)cccc4C(C)C)ccc23)c(F)c1F.CCOC(=O)C(CSc1c(F)c(F)c(S(=O)(=O)[N-]S(=O)(=O)c2ccccc2-c2c3cc/c(=[NH+]/c4c(C(C)C)cccc4C(C)C)cc-3oc3cc(Nc4c(C(C)C)cccc4C(C)C)ccc23)c(F)c1F)NC(=O)C(C)(C)CC
• InChI: InChI=1S/C60H65F4N4O9S3.C60H65F4N4O8S3.C58H61F4N4O8S3/c1-12-60(10,11)58(69)75-28-27-65-59(70)76-29-30-78-56-50(61)52(63)57(53(64)51(56)62)80(73,74)68-79(71,72)48-22-14-13-17-45(48)49-43-25-23-37(66-54-39(33(2)3)18-15-19-40(54)34(4)5)31-46(43)77-47-32-38(24-26-44(47)49)67-55-41(35(6)7)20-16-21-42(55)36(8)9;1-13-60(11,12)59(70)67-45(58(69)75-14-2)31-77-56-50(61)52(63)57(53(64)51(56)62)79(73,74)68-78(71,72)48-24-16-15-19-44(48)49-42-27-25-36(65-54-38(32(3)4)20-17-21-39(54)33(5)6)29-46(42)76-47-30-37(26-28-43(47)49)66-55-40(34(7)8)22-18-23-41(55)35(9)10;1-12-58(10,11)57(68)65-47(73-30-67)29-75-55-49(59)51(61)56(52(62)50(55)60)77(71,72)66-76(69,70)46-22-14-13-17-43(46)48-41-25-23-35(63-53-37(31(2)3)18-15-19-38(53)32(4)5)27-44(41)74-45-28-36(24-26-42(45)48)64-54-39(33(6)7)20-16-21-40(54)34(8)9/h13-26,31-36H,12,27-30H2,1-11H3,(H,65,70)(H,66,67);15-30,32-35,45H,13-14,31H2,1-12H3,(H,65,66)(H,67,70);13-28,30-34,47H,12,29H2,1-11H3,(H,63,64)(H,65,68)/q3*-1/p+3
• InChIKey: BSCVCHZDARCSKS-UHFFFAOYSA-Q
• XLogP: 39.81
• TPSA: 539.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 61
• Heavy Atoms: 236
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3418.15
LogP ≤ 5	39.81
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,2-dimethylbutanoylamino)-3-ethoxy-3-oxopropyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-(2,2-dimethylbutanoylamino)-2-formyloxyethyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide?

The IUPAC name of [4-[2-(2,2-dimethylbutanoylamino)-3-ethoxy-3-oxopropyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-(2,2-dimethylbutanoylamino)-2-formyloxyethyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide (CID 157445033) is [4-[2-(2,2-dimethylbutanoylamino)-3-ethoxy-3-oxopropyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-(2,2-dimethylbutanoylamino)-2-formyloxyethyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide.

What is the SMILES notation for [4-[2-(2,2-dimethylbutanoylamino)-3-ethoxy-3-oxopropyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-(2,2-dimethylbutanoylamino)-2-formyloxyethyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide?

The canonical SMILES for [4-[2-(2,2-dimethylbutanoylamino)-3-ethoxy-3-oxopropyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-(2,2-dimethylbutanoylamino)-2-formyloxyethyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide is CCC(C)(C)C(=O)NC(CSc1c(F)c(F)c(S(=O)(=O)[N-]S(=O)(=O)c2ccccc2-c2c3cc/c(=[NH+]/c4c(C(C)C)cccc4C(C)C)cc-3oc3cc(Nc4c(C(C)C)cccc4C(C)C)ccc23)c(F)c1F)OC=O.CCC(C)(C)C(=O)OCCNC(=O)OCCSc1c(F)c(F)c(S(=O)(=O)[N-]S(=O)(=O)c2ccccc2-c2c3cc/c(=[NH+]/c4c(C(C)C)cccc4C(C)C)cc-3oc3cc(Nc4c(C(C)C)cccc4C(C)C)ccc23)c(F)c1F.CCOC(=O)C(CSc1c(F)c(F)c(S(=O)(=O)[N-]S(=O)(=O)c2ccccc2-c2c3cc/c(=[NH+]/c4c(C(C)C)cccc4C(C)C)cc-3oc3cc(Nc4c(C(C)C)cccc4C(C)C)ccc23)c(F)c1F)NC(=O)C(C)(C)CC.

What is the InChIKey of [4-[2-(2,2-dimethylbutanoylamino)-3-ethoxy-3-oxopropyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-(2,2-dimethylbutanoylamino)-2-formyloxyethyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide?

The InChIKey is BSCVCHZDARCSKS-UHFFFAOYSA-Q. The full InChI is InChI=1S/C60H65F4N4O9S3.C60H65F4N4O8S3.C58H61F4N4O8S3/c1-12-60(10,11)58(69)75-28-27-65-59(70)76-29-30-78-56-50(61)52(63)57(53(64)51(56)62)80(73,74)68-79(71,72)48-22-14-13-17-45(48)49-43-25-23-37(66-54-39(33(2)3)18-15-19-40(54)34(4)5)31-46(43)77-47-32-38(24-26-44(47)49)67-55-41(35(6)7)20-16-21-42(55)36(8)9;1-13-60(11,12)59(70)67-45(58(69)75-14-2)31-77-56-50(61)52(63)57(53(64)51(56)62)79(73,74)68-78(71,72)48-24-16-15-19-44(48)49-42-27-25-36(65-54-38(32(3)4)20-17-21-39(54)33(5)6)29-46(42)76-47-30-37(26-28-43(47)49)66-55-40(34(7)8)22-18-23-41(55)35(9)10;1-12-58(10,11)57(68)65-47(73-30-67)29-75-55-49(59)51(61)56(52(62)50(55)60)77(71,72)66-76(69,70)46-22-14-13-17-43(46)48-41-25-23-35(63-53-37(31(2)3)18-15-19-38(53)32(4)5)27-44(41)74-45-28-36(24-26-42(45)48)64-54-39(33(6)7)20-16-21-40(54)34(8)9/h13-26,31-36H,12,27-30H2,1-11H3,(H,65,70)(H,66,67);15-30,32-35,45H,13-14,31H2,1-12H3,(H,65,66)(H,67,70);13-28,30-34,47H,12,29H2,1-11H3,(H,63,64)(H,65,68)/q3*-1/p+3.

What are the key properties of [4-[2-(2,2-dimethylbutanoylamino)-3-ethoxy-3-oxopropyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-(2,2-dimethylbutanoylamino)-2-formyloxyethyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide?

[4-[2-(2,2-dimethylbutanoylamino)-3-ethoxy-3-oxopropyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-(2,2-dimethylbutanoylamino)-2-formyloxyethyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide has a molecular weight of 3418.15 g/mol, XLogP of 39.81, 61 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(2,2-dimethylbutanoylamino)-3-ethoxy-3-oxopropyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-(2,2-dimethylbutanoylamino)-2-formyloxyethyl]sulfanyl-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide;[4-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonyl-[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonylazanide is sourced from PubChem (CID 157445033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).