3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid

C41H47N3O6S2 — CID 89077880

IUPAC3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid
SMILESCCN(CC)c1ccc(C(c2ccc(N(CC)Cc3cccc(SOOO)c3)cc2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)cc1
InChIInChI=1S/C41H47N3O6S2/c1-5-42(6-2)36-21-15-33(16-22-36)41(34-17-23-37(24-18-34)43(7-3)29-31-11-9-13-39(27-31)51-50-49-45)35-19-25-38(26-20-35)44(8-4)30-32-12-10-14-40(28-32)52(46,47)48/h9-28,41,45H,5-8,29-30H2,1-4H3,(H,46,47,48)
InChIKeyRICJGWUEJOHHIO-UHFFFAOYSA-N
MW741.98 g/mol
LogP9.44
Rot. Bonds18

About 3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid

3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid (PubChem CID 89077880) has the molecular formula C41H47N3O6S2 and a molecular weight of 741.98 g/mol. Its IUPAC name is 3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid
PubChem CID89077880
Molecular FormulaC41H47N3O6S2
Molecular Weight741.98 g/mol
Exact Mass741.29
IUPAC Name3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid
SMILESCCN(CC)c1ccc(C(c2ccc(N(CC)Cc3cccc(SOOO)c3)cc2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)cc1
InChIInChI=1S/C41H47N3O6S2/c1-5-42(6-2)36-21-15-33(16-22-36)41(34-17-23-37(24-18-34)43(7-3)29-31-11-9-13-39(27-31)51-50-49-45)35-19-25-38(26-20-35)44(8-4)30-32-12-10-14-40(28-32)52(46,47)48/h9-28,41,45H,5-8,29-30H2,1-4H3,(H,46,47,48)
InChIKeyRICJGWUEJOHHIO-UHFFFAOYSA-N
XLogP9.44
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.98
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid?
The IUPAC name of 3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid (CID 89077880) is 3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid.
What is the SMILES notation for 3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid?
The canonical SMILES for 3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid is CCN(CC)c1ccc(C(c2ccc(N(CC)Cc3cccc(SOOO)c3)cc2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)O)c3)cc2)cc1.
What is the InChIKey of 3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid?
The InChIKey is RICJGWUEJOHHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N3O6S2/c1-5-42(6-2)36-21-15-33(16-22-36)41(34-17-23-37(24-18-34)43(7-3)29-31-11-9-13-39(27-31)51-50-49-45)35-19-25-38(26-20-35)44(8-4)30-32-12-10-14-40(28-32)52(46,47)48/h9-28,41,45H,5-8,29-30H2,1-4H3,(H,46,47,48).
What are the key properties of 3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid?
3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid has a molecular weight of 741.98 g/mol, XLogP of 9.44, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(diethylamino)phenyl]-[4-[ethyl-[[3-(trioxidanylsulfanyl)phenyl]methyl]amino]phenyl]methyl]-N-ethylanilino]methyl]benzenesulfonic acid is sourced from PubChem (CID 89077880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).