azanium 3-methylbutyl dihydrogen phosphate

C5H17NO4P+ — CID 21149534

IUPACazanium 3-methylbutyl dihydrogen phosphate
SMILESCC(C)CCOP(=O)(O)O.[NH4+]
InChIInChI=1S/C5H13O4P.H3N/c1-5(2)3-4-9-10(6,7)8;/h5H,3-4H2,1-2H3,(H2,6,7,8);1H3/p+1
InChIKeyFHGVEJSBTYZYQS-UHFFFAOYSA-O
MW186.17 g/mol
LogP1.52
Rot. Bonds4

About azanium 3-methylbutyl dihydrogen phosphate

azanium 3-methylbutyl dihydrogen phosphate (PubChem CID 21149534) has the molecular formula C5H17NO4P+ and a molecular weight of 186.17 g/mol. Its IUPAC name is azanium 3-methylbutyl dihydrogen phosphate.

Molecular Properties

Compound Nameazanium 3-methylbutyl dihydrogen phosphate
PubChem CID21149534
Molecular FormulaC5H17NO4P+
Molecular Weight186.17 g/mol
Exact Mass186.09
IUPAC Nameazanium 3-methylbutyl dihydrogen phosphate
SMILESCC(C)CCOP(=O)(O)O.[NH4+]
InChIInChI=1S/C5H13O4P.H3N/c1-5(2)3-4-9-10(6,7)8;/h5H,3-4H2,1-2H3,(H2,6,7,8);1H3/p+1
InChIKeyFHGVEJSBTYZYQS-UHFFFAOYSA-O
XLogP1.52
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.17
LogP ≤ 51.52
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

3-methylbutoxy(trifluoromethyl)phosphinic acid
CID 154237685
sodium;3,3-dihydroxypropyl dihydrogen phosphate;hydride
CID 174223594
1-[ethyl(3-methylbutoxy)phosphoryl]oxy-3-methylbutane
CID 170851032
(5-methyl-4-propan-2-ylhexyl) dihydrogen phosphate
CID 87908997
potassium;[4-(dimethylamino)-3-hydroxybutyl] dihydrogen phosphate;hydride
CID 174571533
5-aminohexyl dihydrogen phosphate
CID 18767611
[(3S,4R)-3,4,5-trihydroxypentyl] dihydrogen phosphate
CID 101416301
[(6Z,10Z,14Z,18Z,22Z,26Z,30Z,34Z,38E,42E)-3,7,11,15,19,23,27,31,35,39,43,47-dodecamethyloctatetraconta-6,10,14,18,22,26,30,34,38,42-decaenyl] dihydrogen phosphate
CID 91819914
bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
3-prop-2-ynylhex-5-ynyl dihydrogen phosphate
CID 121482602
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
(1-hydroxy-3-phosphonooxypropyl) but-2-enoate
CID 174051460

Frequently Asked Questions

What is the IUPAC name of azanium 3-methylbutyl dihydrogen phosphate?
The IUPAC name of azanium 3-methylbutyl dihydrogen phosphate (CID 21149534) is azanium 3-methylbutyl dihydrogen phosphate.
What is the SMILES notation for azanium 3-methylbutyl dihydrogen phosphate?
The canonical SMILES for azanium 3-methylbutyl dihydrogen phosphate is CC(C)CCOP(=O)(O)O.[NH4+].
What is the InChIKey of azanium 3-methylbutyl dihydrogen phosphate?
The InChIKey is FHGVEJSBTYZYQS-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H13O4P.H3N/c1-5(2)3-4-9-10(6,7)8;/h5H,3-4H2,1-2H3,(H2,6,7,8);1H3/p+1.
What are the key properties of azanium 3-methylbutyl dihydrogen phosphate?
azanium 3-methylbutyl dihydrogen phosphate has a molecular weight of 186.17 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-methylbutyl dihydrogen phosphate is sourced from PubChem (CID 21149534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).