[6-(tert-butylamino)-1-hydroxy-1-phosphonohexyl]phosphonic acid

C10H25NO7P2 — CID 167049994

IUPAC[6-(tert-butylamino)-1-hydroxy-1-phosphonohexyl]phosphonic acid
SMILESCC(C)(C)NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H25NO7P2/c1-9(2,3)11-8-6-4-5-7-10(12,19(13,14)15)20(16,17)18/h11-12H,4-8H2,1-3H3,(H2,13,14,15)(H2,16,17,18)
InChIKeyBCGIBQKPYBNNAJ-UHFFFAOYSA-N
MW333.26 g/mol
LogP0.94
Rot. Bonds8

About [6-(tert-butylamino)-1-hydroxy-1-phosphonohexyl]phosphonic acid

[6-(tert-butylamino)-1-hydroxy-1-phosphonohexyl]phosphonic acid (PubChem CID 167049994) has the molecular formula C10H25NO7P2 and a molecular weight of 333.26 g/mol. Its IUPAC name is [6-(tert-butylamino)-1-hydroxy-1-phosphonohexyl]phosphonic acid.

Molecular Properties

Compound Name[6-(tert-butylamino)-1-hydroxy-1-phosphonohexyl]phosphonic acid
PubChem CID167049994
Molecular FormulaC10H25NO7P2
Molecular Weight333.26 g/mol
Exact Mass333.11
IUPAC Name[6-(tert-butylamino)-1-hydroxy-1-phosphonohexyl]phosphonic acid
SMILESCC(C)(C)NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C10H25NO7P2/c1-9(2,3)11-8-6-4-5-7-10(12,19(13,14)15)20(16,17)18/h11-12H,4-8H2,1-3H3,(H2,13,14,15)(H2,16,17,18)
InChIKeyBCGIBQKPYBNNAJ-UHFFFAOYSA-N
XLogP0.94
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.26
LogP ≤ 50.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-(tert-butylamino)-1-hydroxy-1-phosphonohexyl]phosphonic acid?
The IUPAC name of [6-(tert-butylamino)-1-hydroxy-1-phosphonohexyl]phosphonic acid (CID 167049994) is [6-(tert-butylamino)-1-hydroxy-1-phosphonohexyl]phosphonic acid.
What is the SMILES notation for [6-(tert-butylamino)-1-hydroxy-1-phosphonohexyl]phosphonic acid?
The canonical SMILES for [6-(tert-butylamino)-1-hydroxy-1-phosphonohexyl]phosphonic acid is CC(C)(C)NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [6-(tert-butylamino)-1-hydroxy-1-phosphonohexyl]phosphonic acid?
The InChIKey is BCGIBQKPYBNNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H25NO7P2/c1-9(2,3)11-8-6-4-5-7-10(12,19(13,14)15)20(16,17)18/h11-12H,4-8H2,1-3H3,(H2,13,14,15)(H2,16,17,18).
What are the key properties of [6-(tert-butylamino)-1-hydroxy-1-phosphonohexyl]phosphonic acid?
[6-(tert-butylamino)-1-hydroxy-1-phosphonohexyl]phosphonic acid has a molecular weight of 333.26 g/mol, XLogP of 0.94, 8 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(tert-butylamino)-1-hydroxy-1-phosphonohexyl]phosphonic acid is sourced from PubChem (CID 167049994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).