[4-[2-(3-carboxypropanoyloxy)-3-[2-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxy]ethylcarbamoyloxy]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

C69H78F4N4O14S4 — CID 153428204

IUPAC[4-[2-(3-carboxypropanoyloxy)-3-[2-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxy]ethylcarbamoyloxy]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
SMILESCC(C)c1cccc(C(C)C)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)[N-]S(=O)(=O)c3c(F)c(F)c(SCC(COC(=O)NCCOC(=O)CCSCCC(=O)C(C)(C)C)OC(=O)CCC(=O)O)c(F)c3F)c3cc/c(=[NH+]/c4c(C(C)C)cccc4C(C)C)cc-3oc2c1
InChIInChI=1S/C69H77F4N4O14S4/c1-38(2)45-17-14-18-46(39(3)4)64(45)75-42-22-24-49-52(34-42)91-53-35-43(76-65-47(40(5)6)19-15-20-48(65)41(7)8)23-25-50(53)59(49)51-16-12-13-21-54(51)94(84,85)77-95(86,87)67-62(72)60(70)66(61(71)63(67)73)93-37-44(90-58(82)27-26-56(79)80)36-89-68(83)74-30-31-88-57(81)29-33-92-32-28-55(78)69(9,10)11/h12-25,34-35,38-41,44H,26-33,36-37H2,1-11H3,(H,74,83)(H,75,76)(H,79,80)/q-1/p+1
InChIKeyRQGPLVGRUQFTBX-UHFFFAOYSA-O
MW1391.66 g/mol
LogP14.03
Rot. Bonds30

About [4-[2-(3-carboxypropanoyloxy)-3-[2-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxy]ethylcarbamoyloxy]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-(3-carboxypropanoyloxy)-3-[2-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxy]ethylcarbamoyloxy]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 153428204) has the molecular formula C69H78F4N4O14S4 and a molecular weight of 1391.66 g/mol. Its IUPAC name is [4-[2-(3-carboxypropanoyloxy)-3-[2-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxy]ethylcarbamoyloxy]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-(3-carboxypropanoyloxy)-3-[2-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxy]ethylcarbamoyloxy]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 CID153428204
Molecular FormulaC69H78F4N4O14S4
Molecular Weight1391.66 g/mol
Exact Mass1390.43
IUPAC Name[4-[2-(3-carboxypropanoyloxy)-3-[2-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxy]ethylcarbamoyloxy]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
SMILESCC(C)c1cccc(C(C)C)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)[N-]S(=O)(=O)c3c(F)c(F)c(SCC(COC(=O)NCCOC(=O)CCSCCC(=O)C(C)(C)C)OC(=O)CCC(=O)O)c(F)c3F)c3cc/c(=[NH+]/c4c(C(C)C)cccc4C(C)C)cc-3oc2c1
InChIInChI=1S/C69H77F4N4O14S4/c1-38(2)45-17-14-18-46(39(3)4)64(45)75-42-22-24-49-52(34-42)91-53-35-43(76-65-47(40(5)6)19-15-20-48(65)41(7)8)23-25-50(53)59(49)51-16-12-13-21-54(51)94(84,85)77-95(86,87)67-62(72)60(70)66(61(71)63(67)73)93-37-44(90-58(82)27-26-56(79)80)36-89-68(83)74-30-31-88-57(81)29-33-92-32-28-55(78)69(9,10)11/h12-25,34-35,38-41,44H,26-33,36-37H2,1-11H3,(H,74,83)(H,75,76)(H,79,80)/q-1/p+1
InChIKeyRQGPLVGRUQFTBX-UHFFFAOYSA-O
XLogP14.03
TPSA266.82 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001391.66
LogP ≤ 514.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [4-[2-(3-carboxypropanoyloxy)-3-[2-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxy]ethylcarbamoyloxy]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 with MolForge

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Related Compounds

[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
[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 140720571
[4-[2-(2,2-dimethylbutanoyloxy)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 140720540
[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[3-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxysulfonyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonylazanide;[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[1,1,2,2,3,3-hexafluoro-3-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxysulfonylpropyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]sulfonylazanide;[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]azaniumylidenexanthen-9-yl]phenyl]sulfonyl-[2,3,5,6-tetrafluoro-4-[2-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxyethylsulfanyl]phenyl]sulfonylazanide
CID 160604760
[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
2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2,2-dimethylbutanoate
CID 118638267
2-[4-[[2-[3-[2,6-di(propan-2-yl)anilino]-6-[2,6-di(propan-2-yl)phenyl]iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-2,3,5,6-tetrafluorophenyl]sulfanylethyl 2-methylprop-2-enoate
CID 118638262
[6-(2,6-dimethylanilino)-9-[2-[2-(2,2-dimethylbutanoyloxy)ethylsulfamoyl]phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140711201
[2-[3-[2-(2,2-dimethylbutanoyloxymethyl)-6-methylanilino]-6-(2,6-dimethylphenyl)azaniumylidenexanthen-9-yl]phenyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140720549
[6-(2,6-diethyl-4-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-diethyl-4-methylphenyl)azanium
CID 123579874
[3-[[2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]phenyl]sulfonylsulfamoyl]-1,1,2,2,3,3-hexafluoropropyl]sulfonyl 3-(3-oxobutylsulfanyl)propanoate
CID 139469773
[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]phenyl]sulfonyl-[4-[2-(2,5-dioxopyrrol-1-yl)ethylsulfanyl]-2,3,5,6-tetrafluorophenyl]sulfonylazanide
CID 140765401

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-carboxypropanoyloxy)-3-[2-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxy]ethylcarbamoyloxy]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-(3-carboxypropanoyloxy)-3-[2-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxy]ethylcarbamoyloxy]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 153428204) is [4-[2-(3-carboxypropanoyloxy)-3-[2-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxy]ethylcarbamoyloxy]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-(3-carboxypropanoyloxy)-3-[2-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxy]ethylcarbamoyloxy]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-(3-carboxypropanoyloxy)-3-[2-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxy]ethylcarbamoyloxy]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 CC(C)c1cccc(C(C)C)c1Nc1ccc2c(-c3ccccc3S(=O)(=O)[N-]S(=O)(=O)c3c(F)c(F)c(SCC(COC(=O)NCCOC(=O)CCSCCC(=O)C(C)(C)C)OC(=O)CCC(=O)O)c(F)c3F)c3cc/c(=[NH+]/c4c(C(C)C)cccc4C(C)C)cc-3oc2c1.
What is the InChIKey of [4-[2-(3-carboxypropanoyloxy)-3-[2-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxy]ethylcarbamoyloxy]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 RQGPLVGRUQFTBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C69H77F4N4O14S4/c1-38(2)45-17-14-18-46(39(3)4)64(45)75-42-22-24-49-52(34-42)91-53-35-43(76-65-47(40(5)6)19-15-20-48(65)41(7)8)23-25-50(53)59(49)51-16-12-13-21-54(51)94(84,85)77-95(86,87)67-62(72)60(70)66(61(71)63(67)73)93-37-44(90-58(82)27-26-56(79)80)36-89-68(83)74-30-31-88-57(81)29-33-92-32-28-55(78)69(9,10)11/h12-25,34-35,38-41,44H,26-33,36-37H2,1-11H3,(H,74,83)(H,75,76)(H,79,80)/q-1/p+1.
What are the key properties of [4-[2-(3-carboxypropanoyloxy)-3-[2-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxy]ethylcarbamoyloxy]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-(3-carboxypropanoyloxy)-3-[2-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxy]ethylcarbamoyloxy]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 1391.66 g/mol, XLogP of 14.03, 30 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-carboxypropanoyloxy)-3-[2-[3-(4,4-dimethyl-3-oxopentyl)sulfanylpropanoyloxy]ethylcarbamoyloxy]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 153428204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).