3-[[3,4-dimethyl-6-[2,4,6-trimethyl-3-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid

C25H31N3O6S2 — CID 89189273

IUPAC3-[[3,4-dimethyl-6-[2,4,6-trimethyl-3-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid
SMILESCc1cc(Nc2c(C)cc(C)c(SOOO)c2C)nc(Nc2c(C)cc(C)c(S(=O)(=O)O)c2C)c1C
InChIInChI=1S/C25H31N3O6S2/c1-12-11-20(26-21-13(2)9-15(4)23(18(21)7)35-34-33-29)27-25(17(12)6)28-22-14(3)10-16(5)24(19(22)8)36(30,31)32/h9-11,29H,1-8H3,(H2,26,27,28)(H,30,31,32)
InChIKeyWDLUNARVGLNIHC-UHFFFAOYSA-N
MW533.67 g/mol
LogP6.71
Rot. Bonds8

About 3-[[3,4-dimethyl-6-[2,4,6-trimethyl-3-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid

3-[[3,4-dimethyl-6-[2,4,6-trimethyl-3-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid (PubChem CID 89189273) has the molecular formula C25H31N3O6S2 and a molecular weight of 533.67 g/mol. Its IUPAC name is 3-[[3,4-dimethyl-6-[2,4,6-trimethyl-3-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[[3,4-dimethyl-6-[2,4,6-trimethyl-3-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid
PubChem CID89189273
Molecular FormulaC25H31N3O6S2
Molecular Weight533.67 g/mol
Exact Mass533.17
IUPAC Name3-[[3,4-dimethyl-6-[2,4,6-trimethyl-3-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid
SMILESCc1cc(Nc2c(C)cc(C)c(SOOO)c2C)nc(Nc2c(C)cc(C)c(S(=O)(=O)O)c2C)c1C
InChIInChI=1S/C25H31N3O6S2/c1-12-11-20(26-21-13(2)9-15(4)23(18(21)7)35-34-33-29)27-25(17(12)6)28-22-14(3)10-16(5)24(19(22)8)36(30,31)32/h9-11,29H,1-8H3,(H2,26,27,28)(H,30,31,32)
InChIKeyWDLUNARVGLNIHC-UHFFFAOYSA-N
XLogP6.71
TPSA130.01 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-[[3,4-dimethyl-6-[2,4,6-trimethyl-3-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid?
The IUPAC name of 3-[[3,4-dimethyl-6-[2,4,6-trimethyl-3-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid (CID 89189273) is 3-[[3,4-dimethyl-6-[2,4,6-trimethyl-3-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid.
What is the SMILES notation for 3-[[3,4-dimethyl-6-[2,4,6-trimethyl-3-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid?
The canonical SMILES for 3-[[3,4-dimethyl-6-[2,4,6-trimethyl-3-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid is Cc1cc(Nc2c(C)cc(C)c(SOOO)c2C)nc(Nc2c(C)cc(C)c(S(=O)(=O)O)c2C)c1C.
What is the InChIKey of 3-[[3,4-dimethyl-6-[2,4,6-trimethyl-3-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid?
The InChIKey is WDLUNARVGLNIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S2/c1-12-11-20(26-21-13(2)9-15(4)23(18(21)7)35-34-33-29)27-25(17(12)6)28-22-14(3)10-16(5)24(19(22)8)36(30,31)32/h9-11,29H,1-8H3,(H2,26,27,28)(H,30,31,32).
What are the key properties of 3-[[3,4-dimethyl-6-[2,4,6-trimethyl-3-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid?
3-[[3,4-dimethyl-6-[2,4,6-trimethyl-3-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid has a molecular weight of 533.67 g/mol, XLogP of 6.71, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,4-dimethyl-6-[2,4,6-trimethyl-3-(trioxidanylsulfanyl)anilino]-2-pyridinyl]amino]-2,4,6-trimethylbenzenesulfonic acid is sourced from PubChem (CID 89189273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).