4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine

C27H51NO3S — CID 173459003

IUPAC4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine
SMILESCCCCCCCCCCCCCCCCCC(C)(C)N.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H43N.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)21;1-6-2-4-7(5-3-6)11(8,9)10/h4-19,21H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyUUPBZRHSFFJFQO-UHFFFAOYSA-N
MW469.78 g/mol
LogP8.23
Rot. Bonds17

About 4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine

4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine (PubChem CID 173459003) has the molecular formula C27H51NO3S and a molecular weight of 469.78 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine
PubChem CID173459003
Molecular FormulaC27H51NO3S
Molecular Weight469.78 g/mol
Exact Mass469.36
IUPAC Name4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine
SMILESCCCCCCCCCCCCCCCCCC(C)(C)N.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C20H43N.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)21;1-6-2-4-7(5-3-6)11(8,9)10/h4-19,21H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyUUPBZRHSFFJFQO-UHFFFAOYSA-N
XLogP8.23
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.78
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine 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

4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
4-methylbenzenesulfonic acid;octadecanamide
CID 174323507
3,4-diethyldecan-3-amine;4-methylbenzenesulfonic acid
CID 174992090
3-ethylpentan-3-amine;4-methylbenzenesulfonic acid
CID 173307158
4-dodecylbenzenesulfonic acid;2-methylpropan-2-amine
CID 159295990
azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid
CID 174462919
4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium
CID 87344110
CID 173074049
CID 173074049
decan-4-ol;4-methylbenzenesulfonic acid
CID 71369970
4-butyl-2,2-dimethyl-4-sulfanyloctan-3-one;4-methylbenzenesulfonic acid
CID 173216438
4-methylbenzenesulfonic acid
CID 157221593
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine?
The IUPAC name of 4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine (CID 173459003) is 4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine.
What is the SMILES notation for 4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine?
The canonical SMILES for 4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine is CCCCCCCCCCCCCCCCCC(C)(C)N.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine?
The InChIKey is UUPBZRHSFFJFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N.C7H8O3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)21;1-6-2-4-7(5-3-6)11(8,9)10/h4-19,21H2,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine?
4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine has a molecular weight of 469.78 g/mol, XLogP of 8.23, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine is sourced from PubChem (CID 173459003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).