5-butyldecan-5-amine;ethyl hydrogen sulfate

C16H37NO4S — CID 173103608

IUPAC5-butyldecan-5-amine;ethyl hydrogen sulfate
SMILESCCCCCC(N)(CCCC)CCCC.CCOS(=O)(=O)O
InChIInChI=1S/C14H31N.C2H6O4S/c1-4-7-10-13-14(15,11-8-5-2)12-9-6-3;1-2-6-7(3,4)5/h4-13,15H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyIEDZCPHOVBWYMX-UHFFFAOYSA-N
MW339.54 g/mol
LogP4.47
Rot. Bonds12

About 5-butyldecan-5-amine;ethyl hydrogen sulfate

5-butyldecan-5-amine;ethyl hydrogen sulfate (PubChem CID 173103608) has the molecular formula C16H37NO4S and a molecular weight of 339.54 g/mol. Its IUPAC name is 5-butyldecan-5-amine;ethyl hydrogen sulfate.

Molecular Properties

Compound Name5-butyldecan-5-amine;ethyl hydrogen sulfate
PubChem CID173103608
Molecular FormulaC16H37NO4S
Molecular Weight339.54 g/mol
Exact Mass339.24
IUPAC Name5-butyldecan-5-amine;ethyl hydrogen sulfate
SMILESCCCCCC(N)(CCCC)CCCC.CCOS(=O)(=O)O
InChIInChI=1S/C14H31N.C2H6O4S/c1-4-7-10-13-14(15,11-8-5-2)12-9-6-3;1-2-6-7(3,4)5/h4-13,15H2,1-3H3;2H2,1H3,(H,3,4,5)
InChIKeyIEDZCPHOVBWYMX-UHFFFAOYSA-N
XLogP4.47
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.54
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-butyldecan-5-amine;ethyl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-butyldecan-5-amine;ethyl hydrogen sulfate?
The IUPAC name of 5-butyldecan-5-amine;ethyl hydrogen sulfate (CID 173103608) is 5-butyldecan-5-amine;ethyl hydrogen sulfate.
What is the SMILES notation for 5-butyldecan-5-amine;ethyl hydrogen sulfate?
The canonical SMILES for 5-butyldecan-5-amine;ethyl hydrogen sulfate is CCCCCC(N)(CCCC)CCCC.CCOS(=O)(=O)O.
What is the InChIKey of 5-butyldecan-5-amine;ethyl hydrogen sulfate?
The InChIKey is IEDZCPHOVBWYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N.C2H6O4S/c1-4-7-10-13-14(15,11-8-5-2)12-9-6-3;1-2-6-7(3,4)5/h4-13,15H2,1-3H3;2H2,1H3,(H,3,4,5).
What are the key properties of 5-butyldecan-5-amine;ethyl hydrogen sulfate?
5-butyldecan-5-amine;ethyl hydrogen sulfate has a molecular weight of 339.54 g/mol, XLogP of 4.47, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyldecan-5-amine;ethyl hydrogen sulfate is sourced from PubChem (CID 173103608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).