3-[3,4-diethyl-1-(4-oxobutyl)pyrrolidin-1-ium-1-yl]propylphosphonic acid

C15H31NO4P+ — CID 118177801

IUPAC3-[3,4-diethyl-1-(4-oxobutyl)pyrrolidin-1-ium-1-yl]propylphosphonic acid
SMILESCCC1C[N+](CCCC=O)(CCCP(=O)(O)O)CC1CC
InChIInChI=1S/C15H30NO4P/c1-3-14-12-16(8-5-6-10-17,13-15(14)4-2)9-7-11-21(18,19)20/h10,14-15H,3-9,11-13H2,1-2H3,(H-,18,19,20)/p+1
InChIKeyPGAUJOIXEXCCEL-UHFFFAOYSA-O
MW320.39 g/mol
LogP2.42
Rot. Bonds10

About 3-[3,4-diethyl-1-(4-oxobutyl)pyrrolidin-1-ium-1-yl]propylphosphonic acid

3-[3,4-diethyl-1-(4-oxobutyl)pyrrolidin-1-ium-1-yl]propylphosphonic acid (PubChem CID 118177801) has the molecular formula C15H31NO4P+ and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[3,4-diethyl-1-(4-oxobutyl)pyrrolidin-1-ium-1-yl]propylphosphonic acid.

Molecular Properties

Compound Name3-[3,4-diethyl-1-(4-oxobutyl)pyrrolidin-1-ium-1-yl]propylphosphonic acid
PubChem CID118177801
Molecular FormulaC15H31NO4P+
Molecular Weight320.39 g/mol
Exact Mass320.20
IUPAC Name3-[3,4-diethyl-1-(4-oxobutyl)pyrrolidin-1-ium-1-yl]propylphosphonic acid
SMILESCCC1C[N+](CCCC=O)(CCCP(=O)(O)O)CC1CC
InChIInChI=1S/C15H30NO4P/c1-3-14-12-16(8-5-6-10-17,13-15(14)4-2)9-7-11-21(18,19)20/h10,14-15H,3-9,11-13H2,1-2H3,(H-,18,19,20)/p+1
InChIKeyPGAUJOIXEXCCEL-UHFFFAOYSA-O
XLogP2.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3,4-diethyl-1,1-dipropylpyrrolidin-1-ium
CID 20730088
5-phosphonopentylphosphonic acid
CID 2773804
hexylphosphonic acid;octylphosphonic acid
CID 155346901
N-methylpropan-1-amine;pentanal
CID 145316342
dodecylphosphonic acid;phosphoric acid
CID 88779225
octadecylphosphonic acid;zirconium
CID 87308115
CID 86733794
CID 86733794
butylphosphonic acid;neodymium
CID 134499527
potassium;hexadecylphosphonic acid;hydride
CID 175356287
4-oxobutyl-(3-phosphonopropyl)-bis(prop-2-enyl)azanium
CID 118177803
azane;pentylphosphonic acid
CID 173073704
potassium;butylphosphonic acid;hydride
CID 174388690

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-diethyl-1-(4-oxobutyl)pyrrolidin-1-ium-1-yl]propylphosphonic acid?
The IUPAC name of 3-[3,4-diethyl-1-(4-oxobutyl)pyrrolidin-1-ium-1-yl]propylphosphonic acid (CID 118177801) is 3-[3,4-diethyl-1-(4-oxobutyl)pyrrolidin-1-ium-1-yl]propylphosphonic acid.
What is the SMILES notation for 3-[3,4-diethyl-1-(4-oxobutyl)pyrrolidin-1-ium-1-yl]propylphosphonic acid?
The canonical SMILES for 3-[3,4-diethyl-1-(4-oxobutyl)pyrrolidin-1-ium-1-yl]propylphosphonic acid is CCC1C[N+](CCCC=O)(CCCP(=O)(O)O)CC1CC.
What is the InChIKey of 3-[3,4-diethyl-1-(4-oxobutyl)pyrrolidin-1-ium-1-yl]propylphosphonic acid?
The InChIKey is PGAUJOIXEXCCEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H30NO4P/c1-3-14-12-16(8-5-6-10-17,13-15(14)4-2)9-7-11-21(18,19)20/h10,14-15H,3-9,11-13H2,1-2H3,(H-,18,19,20)/p+1.
What are the key properties of 3-[3,4-diethyl-1-(4-oxobutyl)pyrrolidin-1-ium-1-yl]propylphosphonic acid?
3-[3,4-diethyl-1-(4-oxobutyl)pyrrolidin-1-ium-1-yl]propylphosphonic acid has a molecular weight of 320.39 g/mol, XLogP of 2.42, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-diethyl-1-(4-oxobutyl)pyrrolidin-1-ium-1-yl]propylphosphonic acid is sourced from PubChem (CID 118177801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).