4-amino-2,5-dimethylhexan-3-ol;propane-1-sulfonic acid

C11H27NO4S — CID 20545771

IUPAC4-amino-2,5-dimethylhexan-3-ol;propane-1-sulfonic acid
SMILESCC(C)C(N)C(O)C(C)C.CCCS(=O)(=O)O
InChIInChI=1S/C8H19NO.C3H8O3S/c1-5(2)7(9)8(10)6(3)4;1-2-3-7(4,5)6/h5-8,10H,9H2,1-4H3;2-3H2,1H3,(H,4,5,6)
InChIKeyGRNCZQZXPXLZJG-UHFFFAOYSA-N
MW269.41 g/mol
LogP1.27
Rot. Bonds5

About 4-amino-2,5-dimethylhexan-3-ol;propane-1-sulfonic acid

4-amino-2,5-dimethylhexan-3-ol;propane-1-sulfonic acid (PubChem CID 20545771) has the molecular formula C11H27NO4S and a molecular weight of 269.41 g/mol. Its IUPAC name is 4-amino-2,5-dimethylhexan-3-ol;propane-1-sulfonic acid.

Molecular Properties

Compound Name4-amino-2,5-dimethylhexan-3-ol;propane-1-sulfonic acid
PubChem CID20545771
Molecular FormulaC11H27NO4S
Molecular Weight269.41 g/mol
Exact Mass269.17
IUPAC Name4-amino-2,5-dimethylhexan-3-ol;propane-1-sulfonic acid
SMILESCC(C)C(N)C(O)C(C)C.CCCS(=O)(=O)O
InChIInChI=1S/C8H19NO.C3H8O3S/c1-5(2)7(9)8(10)6(3)4;1-2-3-7(4,5)6/h5-8,10H,9H2,1-4H3;2-3H2,1H3,(H,4,5,6)
InChIKeyGRNCZQZXPXLZJG-UHFFFAOYSA-N
XLogP1.27
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2,5-dimethylhexan-3-ol;propane-1-sulfonic acid?
The IUPAC name of 4-amino-2,5-dimethylhexan-3-ol;propane-1-sulfonic acid (CID 20545771) is 4-amino-2,5-dimethylhexan-3-ol;propane-1-sulfonic acid.
What is the SMILES notation for 4-amino-2,5-dimethylhexan-3-ol;propane-1-sulfonic acid?
The canonical SMILES for 4-amino-2,5-dimethylhexan-3-ol;propane-1-sulfonic acid is CC(C)C(N)C(O)C(C)C.CCCS(=O)(=O)O.
What is the InChIKey of 4-amino-2,5-dimethylhexan-3-ol;propane-1-sulfonic acid?
The InChIKey is GRNCZQZXPXLZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO.C3H8O3S/c1-5(2)7(9)8(10)6(3)4;1-2-3-7(4,5)6/h5-8,10H,9H2,1-4H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of 4-amino-2,5-dimethylhexan-3-ol;propane-1-sulfonic acid?
4-amino-2,5-dimethylhexan-3-ol;propane-1-sulfonic acid has a molecular weight of 269.41 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,5-dimethylhexan-3-ol;propane-1-sulfonic acid is sourced from PubChem (CID 20545771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).