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

1-Butanol, 3-methyl-, 1-(dihydrogen phosphate)
CID 75573
Isopentyl Pyrophosphate
CID 448400
Di-isoamylphosphoric acid
CID 15109998
phosphoric acid, butyl ester, ammonium salt
CID 87852
phosphoric acid, 2-methylpropyl ester, ammonium salt
CID 44153117
1-Butanol, 3-methyl-, 1-(dihydrogen phosphate), ammonium salt (1:1)
CID 44150806
butyl dihydrogen phosphate, ammonium salt
CID 20841725
CID 87648133
CID 87648133
Diphosphoric acid, bis(3-methylbutyl) ester
CID 3035246
1-Butanol, 3-methyl-, 1-(dihydrogen phosphate), ammonium salt (1:2)
CID 126843297
Azanium,dibutyl phosphate
CID 44146715
3-Methanidylbutyl phosphono hydrogen phosphate
CID 91936971

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).