[bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium

C33H41N2O5S2+ — CID 57143725

IUPAC[bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
SMILESCCOC(C)Oc1ccc(S([OH+]S(=O)(=O)c2ccc(C)cc2)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C33H40N2O5S2/c1-8-38-26(3)39-29-15-23-32(24-16-29)41(30-19-11-27(12-20-30)34(4)5,31-21-13-28(14-22-31)35(6)7)40-42(36,37)33-17-9-25(2)10-18-33/h9-24,26H,8H2,1-7H3/p+1
InChIKeyVNERIHKVGFRIOW-UHFFFAOYSA-O
MW609.83 g/mol
LogP7.57
Rot. Bonds12

About [bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium

[bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium (PubChem CID 57143725) has the molecular formula C33H41N2O5S2+ and a molecular weight of 609.83 g/mol. Its IUPAC name is [bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium.

Molecular Properties

Compound Name[bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
PubChem CID57143725
Molecular FormulaC33H41N2O5S2+
Molecular Weight609.83 g/mol
Exact Mass609.25
IUPAC Name[bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
SMILESCCOC(C)Oc1ccc(S([OH+]S(=O)(=O)c2ccc(C)cc2)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C33H40N2O5S2/c1-8-38-26(3)39-29-15-23-32(24-16-29)41(30-19-11-27(12-20-30)34(4)5,31-21-13-28(14-22-31)35(6)7)40-42(36,37)33-17-9-25(2)10-18-33/h9-24,26H,8H2,1-7H3/p+1
InChIKeyVNERIHKVGFRIOW-UHFFFAOYSA-O
XLogP7.57
TPSA71.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.83
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium 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

1,4-bis(1-ethoxyethoxy)benzene
CID 10934047
[bis[3-(dimethylamino)phenyl]-[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
CID 57044983
[bis[4-(dimethylamino)phenyl]-(4-triethylsilyloxyphenyl)-λ4-sulfanyl]-methylsulfonyloxidanium
CID 56979635
N,N-dimethyl-4-(propan-2-yliminomethylideneamino)aniline;ethyl 4-methylbenzenesulfonate
CID 87503290
[[4-(1-ethoxyethoxy)phenyl]-dipyridin-2-yl-λ4-sulfanyl] 4-methylbenzenesulfonate
CID 57201672
1-(diethoxymethoxy)-4-methylbenzene
CID 86206447
2-[[4-(1-ethoxyethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-N-hydroxyacetamide
CID 22907178
[(4-methoxyphenyl)-bis[4-[(2-methylpropan-2-yl)oxy]phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium
CID 57011615
1-(1-butoxyethoxy)-4-methylbenzene
CID 91451977
4-fluorobenzenesulfonate;tris[4-(1-ethoxyethoxy)phenyl]sulfanium
CID 18945711
4-(1-ethoxyethoxy)aniline
CID 139920192
1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 90919923

Frequently Asked Questions

What is the IUPAC name of [bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The IUPAC name of [bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium (CID 57143725) is [bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium.
What is the SMILES notation for [bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The canonical SMILES for [bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium is CCOC(C)Oc1ccc(S([OH+]S(=O)(=O)c2ccc(C)cc2)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of [bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
The InChIKey is VNERIHKVGFRIOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H40N2O5S2/c1-8-38-26(3)39-29-15-23-32(24-16-29)41(30-19-11-27(12-20-30)34(4)5,31-21-13-28(14-22-31)35(6)7)40-42(36,37)33-17-9-25(2)10-18-33/h9-24,26H,8H2,1-7H3/p+1.
What are the key properties of [bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium?
[bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium has a molecular weight of 609.83 g/mol, XLogP of 7.57, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[4-(dimethylamino)phenyl]-[4-(1-ethoxyethoxy)phenyl]-λ4-sulfanyl]-(4-methylphenyl)sulfonyloxidanium is sourced from PubChem (CID 57143725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).