[4-hydroxy-4-[hydroxy(methyl)phosphoryl]butyl]azanium

C5H15NO3P+ — CID 23419556

IUPAC[4-hydroxy-4-[hydroxy(methyl)phosphoryl]butyl]azanium
SMILESCP(=O)(O)C(O)CCC[NH3+]
InChIInChI=1S/C5H14NO3P/c1-10(8,9)5(7)3-2-4-6/h5,7H,2-4,6H2,1H3,(H,8,9)/p+1
InChIKeyXHMHRYYEWLTQPW-UHFFFAOYSA-O
MW168.15 g/mol
LogP-0.77
Rot. Bonds4

About [4-hydroxy-4-[hydroxy(methyl)phosphoryl]butyl]azanium

[4-hydroxy-4-[hydroxy(methyl)phosphoryl]butyl]azanium (PubChem CID 23419556) has the molecular formula C5H15NO3P+ and a molecular weight of 168.15 g/mol. Its IUPAC name is [4-hydroxy-4-[hydroxy(methyl)phosphoryl]butyl]azanium.

Molecular Properties

Compound Name[4-hydroxy-4-[hydroxy(methyl)phosphoryl]butyl]azanium
PubChem CID23419556
Molecular FormulaC5H15NO3P+
Molecular Weight168.15 g/mol
Exact Mass168.08
IUPAC Name[4-hydroxy-4-[hydroxy(methyl)phosphoryl]butyl]azanium
SMILESCP(=O)(O)C(O)CCC[NH3+]
InChIInChI=1S/C5H14NO3P/c1-10(8,9)5(7)3-2-4-6/h5,7H,2-4,6H2,1H3,(H,8,9)/p+1
InChIKeyXHMHRYYEWLTQPW-UHFFFAOYSA-O
XLogP-0.77
TPSA85.17 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-dihydroxybutylazanium bromide
CID 139637636
1-dimethylphosphorylpropan-1-ol
CID 59649408
[4-(dimethylamino)-1-hydroxybutyl]phosphonic acid
CID 173415427
ethyl-[(1S)-1-hydroxyhexyl]phosphinic acid
CID 124671863
butane-1,4-diol;bis(dimethylphosphinic acid)
CID 87843342
4-methylpentylazanium
CID 22348722
dihydrogen phosphate;12-methoxyoctadecylazanium
CID 157313670
(2S,3S)-2,6-bis(azaniumyl)-3-hydroxyhexanoate
CID 86289230
1-hydroxypropylphosphonic acid
CID 12625401
hex-5-ene-1,1-diamine;methylphosphonic acid
CID 21397790
1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid
CID 21054126
21,21-dihydroxyhenicosylazanium chloride
CID 139822452

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-[hydroxy(methyl)phosphoryl]butyl]azanium?
The IUPAC name of [4-hydroxy-4-[hydroxy(methyl)phosphoryl]butyl]azanium (CID 23419556) is [4-hydroxy-4-[hydroxy(methyl)phosphoryl]butyl]azanium.
What is the SMILES notation for [4-hydroxy-4-[hydroxy(methyl)phosphoryl]butyl]azanium?
The canonical SMILES for [4-hydroxy-4-[hydroxy(methyl)phosphoryl]butyl]azanium is CP(=O)(O)C(O)CCC[NH3+].
What is the InChIKey of [4-hydroxy-4-[hydroxy(methyl)phosphoryl]butyl]azanium?
The InChIKey is XHMHRYYEWLTQPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H14NO3P/c1-10(8,9)5(7)3-2-4-6/h5,7H,2-4,6H2,1H3,(H,8,9)/p+1.
What are the key properties of [4-hydroxy-4-[hydroxy(methyl)phosphoryl]butyl]azanium?
[4-hydroxy-4-[hydroxy(methyl)phosphoryl]butyl]azanium has a molecular weight of 168.15 g/mol, XLogP of -0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-[hydroxy(methyl)phosphoryl]butyl]azanium is sourced from PubChem (CID 23419556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).