[5-[4-[4-[4-[4-[3,5-bis[4-[4-[4-[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium

C122H90F8NO19S5+ — CID 155768241

IUPAC[5-[4-[4-[4-[4-[3,5-bis[4-[4-[4-[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium
SMILESCOc1cc(Oc2ccc(-c3ccc(Oc4ccc(-c5ccc(Oc6ccc(C(=O)c7cc(C(=O)c8ccc(Oc9ccc(-c%10ccc(Oc%11ccc(-c%12ccc(Oc%13ccc(SC(F)(F)C(F)(F)S(=O)O)c(OC)c%13)cc%12)cc%11)cc%10)cc9)cc8)cc(C(=O)c8ccc(Oc9ccc(-c%10ccc(Oc%11ccc(S(=O)(=O)c%12ccc(C)c(C[N+](C)(C)C)c%12)cc%11)cc%10)cc9)cc8)c7)cc6)cc5)cc4)cc3)cc2)ccc1SC(F)(F)C(F)(F)S(=O)O
InChIInChI=1S/C122H89F8NO19S5/c1-76-7-64-111(72-93(76)75-131(2,3)4)155(139,140)110-65-60-107(61-66-110)148-101-48-22-82(23-49-101)81-20-46-100(47-21-81)147-104-58-32-89(33-59-104)118(134)92-70-90(116(132)87-28-54-102(55-29-87)145-98-42-16-79(17-43-98)77-8-34-94(35-9-77)143-96-38-12-83(13-39-96)85-24-50-105(51-25-85)149-108-62-67-114(112(73-108)141-5)151-119(123,124)121(127,128)153(135)136)69-91(71-92)117(133)88-30-56-103(57-31-88)146-99-44-18-80(19-45-99)78-10-36-95(37-11-78)144-97-40-14-84(15-41-97)86-26-52-106(53-27-86)150-109-63-68-115(113(74-109)142-6)152-120(125,126)122(129,130)154(137)138/h7-74H,75H2,1-6H3,(H-,135,136,137,138)/p+1
InChIKeyFZVBIXQKMNQILA-UHFFFAOYSA-O
MW2186.37 g/mol
LogP32.42
Rot. Bonds41

About [5-[4-[4-[4-[4-[3,5-bis[4-[4-[4-[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium

[5-[4-[4-[4-[4-[3,5-bis[4-[4-[4-[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium (PubChem CID 155768241) has the molecular formula C122H90F8NO19S5+ and a molecular weight of 2186.37 g/mol. Its IUPAC name is [5-[4-[4-[4-[4-[3,5-bis[4-[4-[4-[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[5-[4-[4-[4-[4-[3,5-bis[4-[4-[4-[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium
PubChem CID155768241
Molecular FormulaC122H90F8NO19S5+
Molecular Weight2186.37 g/mol
Exact Mass2184.46
IUPAC Name[5-[4-[4-[4-[4-[3,5-bis[4-[4-[4-[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium
SMILESCOc1cc(Oc2ccc(-c3ccc(Oc4ccc(-c5ccc(Oc6ccc(C(=O)c7cc(C(=O)c8ccc(Oc9ccc(-c%10ccc(Oc%11ccc(-c%12ccc(Oc%13ccc(SC(F)(F)C(F)(F)S(=O)O)c(OC)c%13)cc%12)cc%11)cc%10)cc9)cc8)cc(C(=O)c8ccc(Oc9ccc(-c%10ccc(Oc%11ccc(S(=O)(=O)c%12ccc(C)c(C[N+](C)(C)C)c%12)cc%11)cc%10)cc9)cc8)c7)cc6)cc5)cc4)cc3)cc2)ccc1SC(F)(F)C(F)(F)S(=O)O
InChIInChI=1S/C122H89F8NO19S5/c1-76-7-64-111(72-93(76)75-131(2,3)4)155(139,140)110-65-60-107(61-66-110)148-101-48-22-82(23-49-101)81-20-46-100(47-21-81)147-104-58-32-89(33-59-104)118(134)92-70-90(116(132)87-28-54-102(55-29-87)145-98-42-16-79(17-43-98)77-8-34-94(35-9-77)143-96-38-12-83(13-39-96)85-24-50-105(51-25-85)149-108-62-67-114(112(73-108)141-5)151-119(123,124)121(127,128)153(135)136)69-91(71-92)117(133)88-30-56-103(57-31-88)146-99-44-18-80(19-45-99)78-10-36-95(37-11-78)144-97-40-14-84(15-41-97)86-26-52-106(53-27-86)150-109-63-68-115(113(74-109)142-6)152-120(125,126)122(129,130)154(137)138/h7-74H,75H2,1-6H3,(H-,135,136,137,138)/p+1
InChIKeyFZVBIXQKMNQILA-UHFFFAOYSA-O
XLogP32.42
TPSA252.25 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds41
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002186.37
LogP ≤ 532.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze [5-[4-[4-[4-[4-[3,5-bis[4-[4-[4-[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-[4-[4-[3,5-bis[4-[4-[4-[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium?
The IUPAC name of [5-[4-[4-[4-[4-[3,5-bis[4-[4-[4-[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium (CID 155768241) is [5-[4-[4-[4-[4-[3,5-bis[4-[4-[4-[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium.
What is the SMILES notation for [5-[4-[4-[4-[4-[3,5-bis[4-[4-[4-[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium?
The canonical SMILES for [5-[4-[4-[4-[4-[3,5-bis[4-[4-[4-[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium is COc1cc(Oc2ccc(-c3ccc(Oc4ccc(-c5ccc(Oc6ccc(C(=O)c7cc(C(=O)c8ccc(Oc9ccc(-c%10ccc(Oc%11ccc(-c%12ccc(Oc%13ccc(SC(F)(F)C(F)(F)S(=O)O)c(OC)c%13)cc%12)cc%11)cc%10)cc9)cc8)cc(C(=O)c8ccc(Oc9ccc(-c%10ccc(Oc%11ccc(S(=O)(=O)c%12ccc(C)c(C[N+](C)(C)C)c%12)cc%11)cc%10)cc9)cc8)c7)cc6)cc5)cc4)cc3)cc2)ccc1SC(F)(F)C(F)(F)S(=O)O.
What is the InChIKey of [5-[4-[4-[4-[4-[3,5-bis[4-[4-[4-[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium?
The InChIKey is FZVBIXQKMNQILA-UHFFFAOYSA-O. The full InChI is InChI=1S/C122H89F8NO19S5/c1-76-7-64-111(72-93(76)75-131(2,3)4)155(139,140)110-65-60-107(61-66-110)148-101-48-22-82(23-49-101)81-20-46-100(47-21-81)147-104-58-32-89(33-59-104)118(134)92-70-90(116(132)87-28-54-102(55-29-87)145-98-42-16-79(17-43-98)77-8-34-94(35-9-77)143-96-38-12-83(13-39-96)85-24-50-105(51-25-85)149-108-62-67-114(112(73-108)141-5)151-119(123,124)121(127,128)153(135)136)69-91(71-92)117(133)88-30-56-103(57-31-88)146-99-44-18-80(19-45-99)78-10-36-95(37-11-78)144-97-40-14-84(15-41-97)86-26-52-106(53-27-86)150-109-63-68-115(113(74-109)142-6)152-120(125,126)122(129,130)154(137)138/h7-74H,75H2,1-6H3,(H-,135,136,137,138)/p+1.
What are the key properties of [5-[4-[4-[4-[4-[3,5-bis[4-[4-[4-[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium?
[5-[4-[4-[4-[4-[3,5-bis[4-[4-[4-[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium has a molecular weight of 2186.37 g/mol, XLogP of 32.42, 41 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[4-[4-[4-[3,5-bis[4-[4-[4-[4-[4-[3-methoxy-4-(1,1,2,2-tetrafluoro-2-sulfinoethyl)sulfanylphenoxy]phenyl]phenoxy]phenyl]phenoxy]benzoyl]benzoyl]phenoxy]phenyl]phenoxy]phenyl]sulfonyl-2-methylphenyl]methyl-trimethylazanium is sourced from PubChem (CID 155768241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).