3-[4-(4-aminophenyl)-2,3,5,6-tetramethylanilino]propane-1-sulfonic acid

C19H26N2O3S — CID 175478794

IUPAC3-[4-(4-aminophenyl)-2,3,5,6-tetramethylanilino]propane-1-sulfonic acid
SMILESCc1c(C)c(-c2ccc(N)cc2)c(C)c(C)c1NCCCS(=O)(=O)O
InChIInChI=1S/C19H26N2O3S/c1-12-14(3)19(21-10-5-11-25(22,23)24)15(4)13(2)18(12)16-6-8-17(20)9-7-16/h6-9,21H,5,10-11,20H2,1-4H3,(H,22,23,24)
InChIKeyRLICEZNSQDYJRQ-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.86
Rot. Bonds6

About 3-[4-(4-aminophenyl)-2,3,5,6-tetramethylanilino]propane-1-sulfonic acid

3-[4-(4-aminophenyl)-2,3,5,6-tetramethylanilino]propane-1-sulfonic acid (PubChem CID 175478794) has the molecular formula C19H26N2O3S and a molecular weight of 362.50 g/mol. Its IUPAC name is 3-[4-(4-aminophenyl)-2,3,5,6-tetramethylanilino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(4-aminophenyl)-2,3,5,6-tetramethylanilino]propane-1-sulfonic acid
PubChem CID175478794
Molecular FormulaC19H26N2O3S
Molecular Weight362.50 g/mol
Exact Mass362.17
IUPAC Name3-[4-(4-aminophenyl)-2,3,5,6-tetramethylanilino]propane-1-sulfonic acid
SMILESCc1c(C)c(-c2ccc(N)cc2)c(C)c(C)c1NCCCS(=O)(=O)O
InChIInChI=1S/C19H26N2O3S/c1-12-14(3)19(21-10-5-11-25(22,23)24)15(4)13(2)18(12)16-6-8-17(20)9-7-16/h6-9,21H,5,10-11,20H2,1-4H3,(H,22,23,24)
InChIKeyRLICEZNSQDYJRQ-UHFFFAOYSA-N
XLogP3.86
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminophenyl)-2,3,5,6-tetramethylanilino]propane-1-sulfonic acid?
The IUPAC name of 3-[4-(4-aminophenyl)-2,3,5,6-tetramethylanilino]propane-1-sulfonic acid (CID 175478794) is 3-[4-(4-aminophenyl)-2,3,5,6-tetramethylanilino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(4-aminophenyl)-2,3,5,6-tetramethylanilino]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-(4-aminophenyl)-2,3,5,6-tetramethylanilino]propane-1-sulfonic acid is Cc1c(C)c(-c2ccc(N)cc2)c(C)c(C)c1NCCCS(=O)(=O)O.
What is the InChIKey of 3-[4-(4-aminophenyl)-2,3,5,6-tetramethylanilino]propane-1-sulfonic acid?
The InChIKey is RLICEZNSQDYJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S/c1-12-14(3)19(21-10-5-11-25(22,23)24)15(4)13(2)18(12)16-6-8-17(20)9-7-16/h6-9,21H,5,10-11,20H2,1-4H3,(H,22,23,24).
What are the key properties of 3-[4-(4-aminophenyl)-2,3,5,6-tetramethylanilino]propane-1-sulfonic acid?
3-[4-(4-aminophenyl)-2,3,5,6-tetramethylanilino]propane-1-sulfonic acid has a molecular weight of 362.50 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-aminophenyl)-2,3,5,6-tetramethylanilino]propane-1-sulfonic acid is sourced from PubChem (CID 175478794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).