[4-[2-(2-carboxyethoxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]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

C61H64F4N4O12S3 — CID 140765400

About [4-[2-(2-carboxyethoxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]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-carboxyethoxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]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 (PubChem CID 140765400) has the molecular formula C61H64F4N4O12S3 and a molecular weight of 1217.39 g/mol. Its IUPAC name is [4-[2-(2-carboxyethoxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]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.

Molecular Properties

• Compound Name: [4-[2-(2-carboxyethoxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]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
• PubChem CID: 140765400
• Molecular Formula: C61H64F4N4O12S3
• Molecular Weight: 1217.39 g/mol
• Exact Mass: 1216.36
• IUPAC Name: [4-[2-(2-carboxyethoxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]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
• SMILES: C=CC(=O)OCCNC(=O)OCC(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)OCCC(=O)O
• InChI: InChI=1S/C61H63F4N4O12S3/c1-10-51(72)79-28-26-66-61(73)80-31-39(78-27-25-50(70)71)32-82-59-53(62)55(64)60(56(65)54(59)63)84(76,77)69-83(74,75)49-20-12-11-15-46(49)52-44-23-21-37(67-57-40(33(2)3)16-13-17-41(57)34(4)5)29-47(44)81-48-30-38(22-24-45(48)52)68-58-42(35(6)7)18-14-19-43(58)36(8)9/h10-24,29-30,33-36,39H,1,25-28,31-32H2,2-9H3,(H,66,73)(H,67,68)(H,70,71)/q-1/p+1
• InChIKey: YYANPVXWIJXRPN-UHFFFAOYSA-O
• XLogP: 12.17
• TPSA: 232.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.39
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-carboxyethoxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]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?

The IUPAC name of [4-[2-(2-carboxyethoxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]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 (CID 140765400) is [4-[2-(2-carboxyethoxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]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.

What is the SMILES notation for [4-[2-(2-carboxyethoxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]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?

The canonical SMILES for [4-[2-(2-carboxyethoxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]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 is C=CC(=O)OCCNC(=O)OCC(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)OCCC(=O)O.

What is the InChIKey of [4-[2-(2-carboxyethoxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]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?

The InChIKey is YYANPVXWIJXRPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C61H63F4N4O12S3/c1-10-51(72)79-28-26-66-61(73)80-31-39(78-27-25-50(70)71)32-82-59-53(62)55(64)60(56(65)54(59)63)84(76,77)69-83(74,75)49-20-12-11-15-46(49)52-44-23-21-37(67-57-40(33(2)3)16-13-17-41(57)34(4)5)29-47(44)81-48-30-38(22-24-45(48)52)68-58-42(35(6)7)18-14-19-43(58)36(8)9/h10-24,29-30,33-36,39H,1,25-28,31-32H2,2-9H3,(H,66,73)(H,67,68)(H,70,71)/q-1/p+1.

What are the key properties of [4-[2-(2-carboxyethoxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]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-carboxyethoxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]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 has a molecular weight of 1217.39 g/mol, XLogP of 12.17, 25 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(2-carboxyethoxy)-3-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl]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 is sourced from PubChem (CID 140765400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).