(6-hydroxy-6,6-diphosphonohexyl)azanium

C6H18NO7P2+ — CID 5276544

IUPAC(6-hydroxy-6,6-diphosphonohexyl)azanium
SMILES[NH3+]CCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H17NO7P2/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)/p+1
InChIKeyPUUSSSIBPPTKTP-UHFFFAOYSA-O
MW278.16 g/mol
LogP-1.21
Rot. Bonds7

About (6-hydroxy-6,6-diphosphonohexyl)azanium

(6-hydroxy-6,6-diphosphonohexyl)azanium (PubChem CID 5276544) has the molecular formula C6H18NO7P2+ and a molecular weight of 278.16 g/mol. Its IUPAC name is (6-hydroxy-6,6-diphosphonohexyl)azanium.

Molecular Properties

Compound Name(6-hydroxy-6,6-diphosphonohexyl)azanium
PubChem CID5276544
Molecular FormulaC6H18NO7P2+
Molecular Weight278.16 g/mol
Exact Mass278.06
IUPAC Name(6-hydroxy-6,6-diphosphonohexyl)azanium
SMILES[NH3+]CCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H17NO7P2/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)/p+1
InChIKeyPUUSSSIBPPTKTP-UHFFFAOYSA-O
XLogP-1.21
TPSA162.93 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.16
LogP ≤ 5-1.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

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-hydroxy-6,6-diphosphonohexyl)azanium?
The IUPAC name of (6-hydroxy-6,6-diphosphonohexyl)azanium (CID 5276544) is (6-hydroxy-6,6-diphosphonohexyl)azanium.
What is the SMILES notation for (6-hydroxy-6,6-diphosphonohexyl)azanium?
The canonical SMILES for (6-hydroxy-6,6-diphosphonohexyl)azanium is [NH3+]CCCCCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (6-hydroxy-6,6-diphosphonohexyl)azanium?
The InChIKey is PUUSSSIBPPTKTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H17NO7P2/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)/p+1.
What are the key properties of (6-hydroxy-6,6-diphosphonohexyl)azanium?
(6-hydroxy-6,6-diphosphonohexyl)azanium has a molecular weight of 278.16 g/mol, XLogP of -1.21, 7 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-6,6-diphosphonohexyl)azanium is sourced from PubChem (CID 5276544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).