(4-hydroxy-4,4-diphosphonatobutyl)azanium

C4H10NO7P2-3 — CID 7048550

IUPAC(4-hydroxy-4,4-diphosphonatobutyl)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-3
InChIKeyOGSPWJRAVKPPFI-UHFFFAOYSA-K
MW246.07 g/mol
LogP-4.52
Rot. Bonds5

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

(4-hydroxy-4,4-diphosphonatobutyl)azanium (PubChem CID 7048550) has the molecular formula C4H10NO7P2-3 and a molecular weight of 246.07 g/mol. Its IUPAC name is (4-hydroxy-4,4-diphosphonatobutyl)azanium.

Molecular Properties

Compound Name(4-hydroxy-4,4-diphosphonatobutyl)azanium
PubChem CID7048550
Molecular FormulaC4H10NO7P2-3
Molecular Weight246.07 g/mol
Exact Mass245.99
IUPAC Name(4-hydroxy-4,4-diphosphonatobutyl)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-3
InChIKeyOGSPWJRAVKPPFI-UHFFFAOYSA-K
XLogP-4.52
TPSA174.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.07
LogP ≤ 5-4.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

octasodium;bis(4-amino-1,1-diphosphonatobutan-1-ol);trihydrate
CID 173068909
tetrasodium;(1,12-dihydroxy-12,12-diphosphonato-1-phosphonododecyl)phosphonic acid
CID 102068584
carbanylium;1,1-diphosphonatododecan-1-ol;bis(yttrium)
CID 158889526
tetrasodium;3-amino-1,1-diphosphonatopropan-1-ol
CID 72645123
2-azaniumylethylazanium phosphate
CID 139598254
molybdenum diphosphate
CID 22395595
pentacalcium;phosphate
CID 23104844
tungsten;tetraphosphate
CID 157061714
disodium;(1-hydroxy-1-phosphonatopropyl)phosphonic acid
CID 133053613
triazanium;propylazanium;diphosphate
CID 154732334
trisodium;1,1-diphosphonato-6-pyridin-2-ylsulfanylhexan-1-ol
CID 19956986
triacontacalcium;phosphoric acid;icosaphosphate
CID 173080509

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4,4-diphosphonatobutyl)azanium?
The IUPAC name of (4-hydroxy-4,4-diphosphonatobutyl)azanium (CID 7048550) is (4-hydroxy-4,4-diphosphonatobutyl)azanium.
What is the SMILES notation for (4-hydroxy-4,4-diphosphonatobutyl)azanium?
The canonical SMILES for (4-hydroxy-4,4-diphosphonatobutyl)azanium is [NH3+]CCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-].
What is the InChIKey of (4-hydroxy-4,4-diphosphonatobutyl)azanium?
The InChIKey is OGSPWJRAVKPPFI-UHFFFAOYSA-K. 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-3.
What are the key properties of (4-hydroxy-4,4-diphosphonatobutyl)azanium?
(4-hydroxy-4,4-diphosphonatobutyl)azanium has a molecular weight of 246.07 g/mol, XLogP of -4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4,4-diphosphonatobutyl)azanium is sourced from PubChem (CID 7048550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).