sodium (6-amino-1-hydroxy-1-phosphonohexyl)-hydroxyphosphinate

C6H16NNaO7P2 — CID 23669954

IUPACsodium (6-amino-1-hydroxy-1-phosphonohexyl)-hydroxyphosphinate
SMILESNCCCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+]
InChIInChI=1S/C6H17NO7P2.Na/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14;/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14);/q;+1/p-1
InChIKeyMHYULJPRWPTMTD-UHFFFAOYSA-M
MW299.13 g/mol
LogP-4.12
Rot. Bonds7

About sodium (6-amino-1-hydroxy-1-phosphonohexyl)-hydroxyphosphinate

sodium (6-amino-1-hydroxy-1-phosphonohexyl)-hydroxyphosphinate (PubChem CID 23669954) has the molecular formula C6H16NNaO7P2 and a molecular weight of 299.13 g/mol. Its IUPAC name is sodium (6-amino-1-hydroxy-1-phosphonohexyl)-hydroxyphosphinate.

Molecular Properties

Compound Namesodium (6-amino-1-hydroxy-1-phosphonohexyl)-hydroxyphosphinate
PubChem CID23669954
Molecular FormulaC6H16NNaO7P2
Molecular Weight299.13 g/mol
Exact Mass299.03
IUPAC Namesodium (6-amino-1-hydroxy-1-phosphonohexyl)-hydroxyphosphinate
SMILESNCCCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+]
InChIInChI=1S/C6H17NO7P2.Na/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14;/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14);/q;+1/p-1
InChIKeyMHYULJPRWPTMTD-UHFFFAOYSA-M
XLogP-4.12
TPSA164.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 5-4.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 sodium (6-amino-1-hydroxy-1-phosphonohexyl)-hydroxyphosphinate?
The IUPAC name of sodium (6-amino-1-hydroxy-1-phosphonohexyl)-hydroxyphosphinate (CID 23669954) is sodium (6-amino-1-hydroxy-1-phosphonohexyl)-hydroxyphosphinate.
What is the SMILES notation for sodium (6-amino-1-hydroxy-1-phosphonohexyl)-hydroxyphosphinate?
The canonical SMILES for sodium (6-amino-1-hydroxy-1-phosphonohexyl)-hydroxyphosphinate is NCCCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+].
What is the InChIKey of sodium (6-amino-1-hydroxy-1-phosphonohexyl)-hydroxyphosphinate?
The InChIKey is MHYULJPRWPTMTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H17NO7P2.Na/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14;/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14);/q;+1/p-1.
What are the key properties of sodium (6-amino-1-hydroxy-1-phosphonohexyl)-hydroxyphosphinate?
sodium (6-amino-1-hydroxy-1-phosphonohexyl)-hydroxyphosphinate has a molecular weight of 299.13 g/mol, XLogP of -4.12, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6-amino-1-hydroxy-1-phosphonohexyl)-hydroxyphosphinate is sourced from PubChem (CID 23669954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).