1-butylpyrrolidin-1-ium;dihydrogen phosphate

C8H20NO4P — CID 163359822

IUPAC1-butylpyrrolidin-1-ium;dihydrogen phosphate
SMILESCCCC[NH+]1CCCC1.O=P([O-])(O)O
InChIInChI=1S/C8H17N.H3O4P/c1-2-3-6-9-7-4-5-8-9;1-5(2,3)4/h2-8H2,1H3;(H3,1,2,3,4)
InChIKeyPXADWKSVPOIYSO-UHFFFAOYSA-N
MW225.22 g/mol
LogP-1.10
Rot. Bonds3

About 1-butylpyrrolidin-1-ium;dihydrogen phosphate

1-butylpyrrolidin-1-ium;dihydrogen phosphate (PubChem CID 163359822) has the molecular formula C8H20NO4P and a molecular weight of 225.22 g/mol. Its IUPAC name is 1-butylpyrrolidin-1-ium;dihydrogen phosphate.

Molecular Properties

Compound Name1-butylpyrrolidin-1-ium;dihydrogen phosphate
PubChem CID163359822
Molecular FormulaC8H20NO4P
Molecular Weight225.22 g/mol
Exact Mass225.11
IUPAC Name1-butylpyrrolidin-1-ium;dihydrogen phosphate
SMILESCCCC[NH+]1CCCC1.O=P([O-])(O)O
InChIInChI=1S/C8H17N.H3O4P/c1-2-3-6-9-7-4-5-8-9;1-5(2,3)4/h2-8H2,1H3;(H3,1,2,3,4)
InChIKeyPXADWKSVPOIYSO-UHFFFAOYSA-N
XLogP-1.10
TPSA85.03 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 5-1.10
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-butylpyrrolidin-1-ium acetate
CID 118062280
1-decylpyrrolidin-1-ium acetate
CID 171569626
1-octylpiperidin-1-ium;trifluoromethanesulfonate
CID 171615609
1-butyl-3-ethylpiperidin-1-ium acetate
CID 171571404
1-propylpiperidin-1-ium
CID 36689403
1-[2-[methyl(pentoxy)phosphoryl]oxyethyl]piperidin-1-ium chloride
CID 44660280
1-butylpyrrolidin-1-ium;cyanoiminomethylideneazanide
CID 166162243
cyclohexane;phosphoric acid;bis(tetradecane)
CID 175142531
4-butylmorpholin-4-ium
CID 18931037
1-butyl-3-ethylpiperidin-1-ium fluoride
CID 171571636
disodium;dodecane;hydrogen phosphate;hydrate
CID 172768251
1-heptyl-4-methylpiperazine-1,4-diium
CID 101132983

Frequently Asked Questions

What is the IUPAC name of 1-butylpyrrolidin-1-ium;dihydrogen phosphate?
The IUPAC name of 1-butylpyrrolidin-1-ium;dihydrogen phosphate (CID 163359822) is 1-butylpyrrolidin-1-ium;dihydrogen phosphate.
What is the SMILES notation for 1-butylpyrrolidin-1-ium;dihydrogen phosphate?
The canonical SMILES for 1-butylpyrrolidin-1-ium;dihydrogen phosphate is CCCC[NH+]1CCCC1.O=P([O-])(O)O.
What is the InChIKey of 1-butylpyrrolidin-1-ium;dihydrogen phosphate?
The InChIKey is PXADWKSVPOIYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N.H3O4P/c1-2-3-6-9-7-4-5-8-9;1-5(2,3)4/h2-8H2,1H3;(H3,1,2,3,4).
What are the key properties of 1-butylpyrrolidin-1-ium;dihydrogen phosphate?
1-butylpyrrolidin-1-ium;dihydrogen phosphate has a molecular weight of 225.22 g/mol, XLogP of -1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyrrolidin-1-ium;dihydrogen phosphate is sourced from PubChem (CID 163359822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).