[2-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium

C98H116N4S4+4 — CID 159363748

IUPAC[2-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium
SMILESCC(C)N(Cc1cccc([S+](c2ccccc2)c2ccccc2)c1)C(C)C.CC(C)N(Cc1ccccc1[S+](c1ccccc1)c1ccccc1)C(C)C.CCN(Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)C.CCN(Cc1cccc([S+](c2ccccc2)c2ccccc2)c1)C(C)C
InChIInChI=1S/2C25H30NS.2C24H28NS/c1-20(2)26(21(3)4)19-22-13-11-12-18-25(22)27(23-14-7-5-8-15-23)24-16-9-6-10-17-24;1-20(2)26(21(3)4)19-22-12-11-17-25(18-22)27(23-13-7-5-8-14-23)24-15-9-6-10-16-24;1-4-25(20(2)3)19-21-12-11-17-24(18-21)26(22-13-7-5-8-14-22)23-15-9-6-10-16-23;1-4-25(20(2)3)19-21-15-17-24(18-16-21)26(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h2*5-18,20-21H,19H2,1-4H3;2*5-18,20H,4,19H2,1-3H3/q4*+1
InChIKeyLIWBJSCLWYSZLD-UHFFFAOYSA-N
MW1478.30 g/mol
LogP24.83
Rot. Bonds28

About [2-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium

[2-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium (PubChem CID 159363748) has the molecular formula C98H116N4S4+4 and a molecular weight of 1478.30 g/mol. Its IUPAC name is [2-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[2-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium
PubChem CID159363748
Molecular FormulaC98H116N4S4+4
Molecular Weight1478.30 g/mol
Exact Mass1476.81
IUPAC Name[2-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium
SMILESCC(C)N(Cc1cccc([S+](c2ccccc2)c2ccccc2)c1)C(C)C.CC(C)N(Cc1ccccc1[S+](c1ccccc1)c1ccccc1)C(C)C.CCN(Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)C.CCN(Cc1cccc([S+](c2ccccc2)c2ccccc2)c1)C(C)C
InChIInChI=1S/2C25H30NS.2C24H28NS/c1-20(2)26(21(3)4)19-22-13-11-12-18-25(22)27(23-14-7-5-8-15-23)24-16-9-6-10-17-24;1-20(2)26(21(3)4)19-22-12-11-17-25(18-22)27(23-13-7-5-8-14-23)24-15-9-6-10-16-24;1-4-25(20(2)3)19-21-12-11-17-24(18-21)26(22-13-7-5-8-14-22)23-15-9-6-10-16-23;1-4-25(20(2)3)19-21-15-17-24(18-16-21)26(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h2*5-18,20-21H,19H2,1-4H3;2*5-18,20H,4,19H2,1-3H3/q4*+1
InChIKeyLIWBJSCLWYSZLD-UHFFFAOYSA-N
XLogP24.83
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001478.30
LogP ≤ 524.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [2-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium 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 [2-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium?
The IUPAC name of [2-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium (CID 159363748) is [2-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium.
What is the SMILES notation for [2-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium?
The canonical SMILES for [2-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium is CC(C)N(Cc1cccc([S+](c2ccccc2)c2ccccc2)c1)C(C)C.CC(C)N(Cc1ccccc1[S+](c1ccccc1)c1ccccc1)C(C)C.CCN(Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1)C(C)C.CCN(Cc1cccc([S+](c2ccccc2)c2ccccc2)c1)C(C)C.
What is the InChIKey of [2-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium?
The InChIKey is LIWBJSCLWYSZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H30NS.2C24H28NS/c1-20(2)26(21(3)4)19-22-13-11-12-18-25(22)27(23-14-7-5-8-15-23)24-16-9-6-10-17-24;1-20(2)26(21(3)4)19-22-12-11-17-25(18-22)27(23-13-7-5-8-14-23)24-15-9-6-10-16-24;1-4-25(20(2)3)19-21-12-11-17-24(18-21)26(22-13-7-5-8-14-22)23-15-9-6-10-16-23;1-4-25(20(2)3)19-21-15-17-24(18-16-21)26(22-11-7-5-8-12-22)23-13-9-6-10-14-23/h2*5-18,20-21H,19H2,1-4H3;2*5-18,20H,4,19H2,1-3H3/q4*+1.
What are the key properties of [2-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium?
[2-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium has a molecular weight of 1478.30 g/mol, XLogP of 24.83, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[di(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium;[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]-diphenylsulfanium is sourced from PubChem (CID 159363748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).