[4-amino-1-chloro-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium

C4H10ClNO6P2+2 — CID 89061320

IUPAC[4-amino-1-chloro-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium
SMILESNCCCC(Cl)(O[P+](=O)O)O[P+](=O)O
InChIInChI=1S/C4H8ClNO6P2/c5-4(2-1-3-6,11-13(7)8)12-14(9)10/h1-3,6H2/p+2
InChIKeyQTZMPVIVXWHKCX-UHFFFAOYSA-P
MW265.53 g/mol
LogP0.95
Rot. Bonds7

About [4-amino-1-chloro-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium

[4-amino-1-chloro-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium (PubChem CID 89061320) has the molecular formula C4H10ClNO6P2+2 and a molecular weight of 265.53 g/mol. Its IUPAC name is [4-amino-1-chloro-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[4-amino-1-chloro-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium
PubChem CID89061320
Molecular FormulaC4H10ClNO6P2+2
Molecular Weight265.53 g/mol
Exact Mass264.97
IUPAC Name[4-amino-1-chloro-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium
SMILESNCCCC(Cl)(O[P+](=O)O)O[P+](=O)O
InChIInChI=1S/C4H8ClNO6P2/c5-4(2-1-3-6,11-13(7)8)12-14(9)10/h1-3,6H2/p+2
InChIKeyQTZMPVIVXWHKCX-UHFFFAOYSA-P
XLogP0.95
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.53
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-amino-1-chloro-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium?
The IUPAC name of [4-amino-1-chloro-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium (CID 89061320) is [4-amino-1-chloro-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium.
What is the SMILES notation for [4-amino-1-chloro-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium?
The canonical SMILES for [4-amino-1-chloro-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium is NCCCC(Cl)(O[P+](=O)O)O[P+](=O)O.
What is the InChIKey of [4-amino-1-chloro-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium?
The InChIKey is QTZMPVIVXWHKCX-UHFFFAOYSA-P. The full InChI is InChI=1S/C4H8ClNO6P2/c5-4(2-1-3-6,11-13(7)8)12-14(9)10/h1-3,6H2/p+2.
What are the key properties of [4-amino-1-chloro-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium?
[4-amino-1-chloro-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium has a molecular weight of 265.53 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-chloro-1-[hydroxy(oxo)phosphaniumyl]oxybutoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 89061320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).