3,4-diethyldecan-3-amine;4-methylbenzenesulfonic acid

C21H39NO3S — CID 174992090

IUPAC3,4-diethyldecan-3-amine;4-methylbenzenesulfonic acid
SMILESCCCCCCC(CC)C(N)(CC)CC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H31N.C7H8O3S/c1-5-9-10-11-12-13(6-2)14(15,7-3)8-4;1-6-2-4-7(5-3-6)11(8,9)10/h13H,5-12,15H2,1-4H3;2-5H,1H3,(H,8,9,10)
InChIKeyDWHSJEHVRCJPCL-UHFFFAOYSA-N
MW385.61 g/mol
LogP5.74
Rot. Bonds10

About 3,4-diethyldecan-3-amine;4-methylbenzenesulfonic acid

3,4-diethyldecan-3-amine;4-methylbenzenesulfonic acid (PubChem CID 174992090) has the molecular formula C21H39NO3S and a molecular weight of 385.61 g/mol. Its IUPAC name is 3,4-diethyldecan-3-amine;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3,4-diethyldecan-3-amine;4-methylbenzenesulfonic acid
PubChem CID174992090
Molecular FormulaC21H39NO3S
Molecular Weight385.61 g/mol
Exact Mass385.27
IUPAC Name3,4-diethyldecan-3-amine;4-methylbenzenesulfonic acid
SMILESCCCCCCC(CC)C(N)(CC)CC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C14H31N.C7H8O3S/c1-5-9-10-11-12-13(6-2)14(15,7-3)8-4;1-6-2-4-7(5-3-6)11(8,9)10/h13H,5-12,15H2,1-4H3;2-5H,1H3,(H,8,9,10)
InChIKeyDWHSJEHVRCJPCL-UHFFFAOYSA-N
XLogP5.74
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.61
LogP ≤ 55.74
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'}

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Related Compounds

CID 173074049
CID 173074049
decan-4-ol;4-methylbenzenesulfonic acid
CID 71369970
4-methylbenzenesulfonic acid;2-methylnonadecan-2-amine
CID 173459003
heptan-2-ol;4-methylbenzenesulfonic acid
CID 71366776
3-ethylpentan-3-amine;4-methylbenzenesulfonic acid
CID 173307158
(2S)-2-fluorooctan-1-ol;4-methylbenzenesulfonic acid
CID 71352221
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
4-methylbenzenesulfonic acid;octadecanamide
CID 174323507
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
3,4-diethylnonan-3-amine;hydrochloride
CID 173157621

Frequently Asked Questions

What is the IUPAC name of 3,4-diethyldecan-3-amine;4-methylbenzenesulfonic acid?
The IUPAC name of 3,4-diethyldecan-3-amine;4-methylbenzenesulfonic acid (CID 174992090) is 3,4-diethyldecan-3-amine;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3,4-diethyldecan-3-amine;4-methylbenzenesulfonic acid?
The canonical SMILES for 3,4-diethyldecan-3-amine;4-methylbenzenesulfonic acid is CCCCCCC(CC)C(N)(CC)CC.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 3,4-diethyldecan-3-amine;4-methylbenzenesulfonic acid?
The InChIKey is DWHSJEHVRCJPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N.C7H8O3S/c1-5-9-10-11-12-13(6-2)14(15,7-3)8-4;1-6-2-4-7(5-3-6)11(8,9)10/h13H,5-12,15H2,1-4H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 3,4-diethyldecan-3-amine;4-methylbenzenesulfonic acid?
3,4-diethyldecan-3-amine;4-methylbenzenesulfonic acid has a molecular weight of 385.61 g/mol, XLogP of 5.74, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyldecan-3-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 174992090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).