[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;tris(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium

C94H125F7NO14S3+3 — CID 157479468

IUPAC[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;tris(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium
SMILESCCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCCC[S+](CCCC)CCCC.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)CC(F)(F)C(F)(F)F.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCN(C)C
InChIInChI=1S/C27H26F7OS.C25H30NOS.C12H27S.3C10H14O4/c1-19-16-23(36(21-10-5-3-6-11-21)22-12-7-4-8-13-22)17-20(2)24(19)35-15-9-14-25(28,29)18-26(30,31)27(32,33)34;1-20-18-24(19-21(2)25(20)27-17-11-16-26(3)4)28(22-12-7-5-8-13-22)23-14-9-6-10-15-23;1-4-7-10-13(11-8-5-2)12-9-6-3;3*1-2-7(11)14-9-6-3-5-4-12-10(9)8(5)13-6/h3-8,10-13,16-17H,9,14-15,18H2,1-2H3;5-10,12-15,18-19H,11,16-17H2,1-4H3;4-12H2,1-3H3;3*5-6,8-10H,2-4H2,1H3/q3*+1;;;
InChIKeyBVZMHFYHAZAKKU-UHFFFAOYSA-N
MW1722.21 g/mol
LogP20.00
Rot. Bonds33

About [4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;tris(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium

[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;tris(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium (PubChem CID 157479468) has the molecular formula C94H125F7NO14S3+3 and a molecular weight of 1722.21 g/mol. Its IUPAC name is [4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;tris(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium.

Molecular Properties

Compound Name[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;tris(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium
PubChem CID157479468
Molecular FormulaC94H125F7NO14S3+3
Molecular Weight1722.21 g/mol
Exact Mass1720.81
IUPAC Name[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;tris(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium
SMILESCCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCCC[S+](CCCC)CCCC.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)CC(F)(F)C(F)(F)F.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCN(C)C
InChIInChI=1S/C27H26F7OS.C25H30NOS.C12H27S.3C10H14O4/c1-19-16-23(36(21-10-5-3-6-11-21)22-12-7-4-8-13-22)17-20(2)24(19)35-15-9-14-25(28,29)18-26(30,31)27(32,33)34;1-20-18-24(19-21(2)25(20)27-17-11-16-26(3)4)28(22-12-7-5-8-13-22)23-14-9-6-10-15-23;1-4-7-10-13(11-8-5-2)12-9-6-3;3*1-2-7(11)14-9-6-3-5-4-12-10(9)8(5)13-6/h3-8,10-13,16-17H,9,14-15,18H2,1-2H3;5-10,12-15,18-19H,11,16-17H2,1-4H3;4-12H2,1-3H3;3*5-6,8-10H,2-4H2,1H3/q3*+1;;;
InChIKeyBVZMHFYHAZAKKU-UHFFFAOYSA-N
XLogP20.00
TPSA155.98 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001722.21
LogP ≤ 520.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;tris(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium with MolForge

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

Launch Full Analysis

Related Compounds

[4-(2-adamantyloxymethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium
CID 158926356
dimethyl(phenyl)sulfanium;[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;tributylsulfanium;trimethylsulfanium
CID 159583283
[3,5-dimethyl-4-(trifluoromethylsulfonyloxy)phenyl]-diphenylsulfanium;[4-[3-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium
CID 157186420
2-[4-cyano-4-[(2-cyano-5-ethoxy-5-oxopentan-2-yl)diazenyl]pentanoyl]oxy-1,1-difluoroethanesulfonate;bis([3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium)
CID 162137902
[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]phenyl]-diphenylsulfanium;[4-[2-[(5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 162215669
2-(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yloxy)-2-oxoethanesulfinate
CID 147397693
3-(4-diphenylsulfonio-2,6-dimethylphenoxy)propane-1-sulfonate
CID 140669464
(4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium
CID 158522075
bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;dimethyl(phenyl)sulfanium;dinaphthalen-1-yl(phenyl)sulfanium;diphenyliodanium;[4-(2-methoxy-2-oxoethoxy)-3,5-dimethylphenyl]-diphenylsulfanium;naphthalen-1-yl(diphenyl)sulfanium
CID 162018066
[4-(2-acetyloxyacetyl)oxy-3,5-dimethylphenyl]-diphenylsulfanium;bis(4-tert-butylphenyl)-(trifluoromethyl)sulfanium;[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;diphenyl(trifluoromethyl)sulfanium
CID 157384975
tris(2-[3-(2,2-dimethylbutanoyloxy)pentanoyloxy]ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 161080387
[4-(adamantane-1-carbonyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-oxobutyl)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyphenyl]-diphenylsulfanium
CID 159453083

Frequently Asked Questions

What is the IUPAC name of [4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;tris(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium?
The IUPAC name of [4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;tris(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium (CID 157479468) is [4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;tris(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium.
What is the SMILES notation for [4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;tris(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium?
The canonical SMILES for [4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;tris(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium is CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCC(=O)OC1C2CC3COC1C3O2.CCCC[S+](CCCC)CCCC.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCC(F)(F)CC(F)(F)C(F)(F)F.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCCCN(C)C.
What is the InChIKey of [4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;tris(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium?
The InChIKey is BVZMHFYHAZAKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F7OS.C25H30NOS.C12H27S.3C10H14O4/c1-19-16-23(36(21-10-5-3-6-11-21)22-12-7-4-8-13-22)17-20(2)24(19)35-15-9-14-25(28,29)18-26(30,31)27(32,33)34;1-20-18-24(19-21(2)25(20)27-17-11-16-26(3)4)28(22-12-7-5-8-13-22)23-14-9-6-10-15-23;1-4-7-10-13(11-8-5-2)12-9-6-3;3*1-2-7(11)14-9-6-3-5-4-12-10(9)8(5)13-6/h3-8,10-13,16-17H,9,14-15,18H2,1-2H3;5-10,12-15,18-19H,11,16-17H2,1-4H3;4-12H2,1-3H3;3*5-6,8-10H,2-4H2,1H3/q3*+1;;;.
What are the key properties of [4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;tris(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium?
[4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;tris(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium has a molecular weight of 1722.21 g/mol, XLogP of 20.00, 33 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(dimethylamino)propoxy]-3,5-dimethylphenyl]-diphenylsulfanium;tris(4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl propanoate);[4-(4,4,6,6,7,7,7-heptafluoroheptoxy)-3,5-dimethylphenyl]-diphenylsulfanium;tributylsulfanium is sourced from PubChem (CID 157479468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).