(4-hydroxy-4,4-diphosphonobutyl)azanium

C4H14NO7P2+ — CID 5276556

IUPAC(4-hydroxy-4,4-diphosphonobutyl)azanium
SMILES[NH3+]CCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p+1
InChIKeyOGSPWJRAVKPPFI-UHFFFAOYSA-O
MW250.10 g/mol
LogP-1.99
Rot. Bonds5

About (4-hydroxy-4,4-diphosphonobutyl)azanium

(4-hydroxy-4,4-diphosphonobutyl)azanium (PubChem CID 5276556) has the molecular formula C4H14NO7P2+ and a molecular weight of 250.10 g/mol. Its IUPAC name is (4-hydroxy-4,4-diphosphonobutyl)azanium.

Molecular Properties

Compound Name(4-hydroxy-4,4-diphosphonobutyl)azanium
PubChem CID5276556
Molecular FormulaC4H14NO7P2+
Molecular Weight250.10 g/mol
Exact Mass250.02
IUPAC Name(4-hydroxy-4,4-diphosphonobutyl)azanium
SMILES[NH3+]CCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p+1
InChIKeyOGSPWJRAVKPPFI-UHFFFAOYSA-O
XLogP-1.99
TPSA162.93 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.10
LogP ≤ 5-1.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Alendronic Acid
CID 2088
Pamidronic Acid
CID 4674
Alendronate Sodium
CID 23681107
Alendronate sodium anhydrous
CID 16760285
(5-amino-1-hydroxy-1-phosphono-pentyl)phosphonic Acid
CID 405368
(3-Azaniumyl-1-hydroxy-1-phosphonopropyl)-hydroxyphosphinate
CID 44400012
(4-Azaniumyl-1-hydroxy-1-phosphonobutyl)-hydroxyphosphinate
CID 44400013
Alendronate(1-)
CID 17684448
[4-Amino-1-hydroxy-1-[hydroxy(methoxy)phosphoryl]butyl]phosphonic acid
CID 16754666
Alendronic acid monohydrate
CID 15585620
Alendronate calcium
CID 178397
Alendronate monosodium monohydrate
CID 23700496

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4,4-diphosphonobutyl)azanium?
The IUPAC name of (4-hydroxy-4,4-diphosphonobutyl)azanium (CID 5276556) is (4-hydroxy-4,4-diphosphonobutyl)azanium.
What is the SMILES notation for (4-hydroxy-4,4-diphosphonobutyl)azanium?
The canonical SMILES for (4-hydroxy-4,4-diphosphonobutyl)azanium is [NH3+]CCCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of (4-hydroxy-4,4-diphosphonobutyl)azanium?
The InChIKey is OGSPWJRAVKPPFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H13NO7P2/c5-3-1-2-4(6,13(7,8)9)14(10,11)12/h6H,1-3,5H2,(H2,7,8,9)(H2,10,11,12)/p+1.
What are the key properties of (4-hydroxy-4,4-diphosphonobutyl)azanium?
(4-hydroxy-4,4-diphosphonobutyl)azanium has a molecular weight of 250.10 g/mol, XLogP of -1.99, 5 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4,4-diphosphonobutyl)azanium is sourced from PubChem (CID 5276556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).