formic acid;hydroxy-(1-methylpyrrolidin-3-yl)oxy-oxophosphanium;octadecanal

C24H49NO6P+ — CID 156738161

IUPACformic acid;hydroxy-(1-methylpyrrolidin-3-yl)oxy-oxophosphanium;octadecanal
SMILESCCCCCCCCCCCCCCCCCC=O.CN1CCC(O[P+](=O)O)C1.O=CO
InChIInChI=1S/C18H36O.C5H10NO3P.CH2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-6-3-2-5(4-6)9-10(7)8;2-1-3/h18H,2-17H2,1H3;5H,2-4H2,1H3;1H,(H,2,3)/p+1
InChIKeyBCWPAGREOJOCEC-UHFFFAOYSA-O
MW478.63 g/mol
LogP6.50
Rot. Bonds18

About formic acid;hydroxy-(1-methylpyrrolidin-3-yl)oxy-oxophosphanium;octadecanal

formic acid;hydroxy-(1-methylpyrrolidin-3-yl)oxy-oxophosphanium;octadecanal (PubChem CID 156738161) has the molecular formula C24H49NO6P+ and a molecular weight of 478.63 g/mol. Its IUPAC name is formic acid;hydroxy-(1-methylpyrrolidin-3-yl)oxy-oxophosphanium;octadecanal.

Molecular Properties

Compound Nameformic acid;hydroxy-(1-methylpyrrolidin-3-yl)oxy-oxophosphanium;octadecanal
PubChem CID156738161
Molecular FormulaC24H49NO6P+
Molecular Weight478.63 g/mol
Exact Mass478.33
IUPAC Nameformic acid;hydroxy-(1-methylpyrrolidin-3-yl)oxy-oxophosphanium;octadecanal
SMILESCCCCCCCCCCCCCCCCCC=O.CN1CCC(O[P+](=O)O)C1.O=CO
InChIInChI=1S/C18H36O.C5H10NO3P.CH2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-6-3-2-5(4-6)9-10(7)8;2-1-3/h18H,2-17H2,1H3;5H,2-4H2,1H3;1H,(H,2,3)/p+1
InChIKeyBCWPAGREOJOCEC-UHFFFAOYSA-O
XLogP6.50
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(3S)-1-methyl-3-[(Z)-octadec-12-enoxy]pyrrolidine
CID 134387955
ruthenium;tridecanal
CID 175429355
[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350272
decanal;decane
CID 157361056
tetrakis(rhodium);tridecanal
CID 173078093
azane;octadecanal
CID 87079794
decanal;dihydrochloride
CID 87616227
undecanal;hydrate
CID 154984235
10-[3-(1-methylazepan-4-yl)-3-oxopropyl]icosanal
CID 155264116
6-(2-methoxyethyl)undecane;(2-nonyl-11-oxoundecyl) 1-methylpiperidine-4-carboxylate
CID 145422057
(1-methylpiperidin-4-yl) (Z)-octadec-9-enoate
CID 141487314
carbonic acid;dodecanal
CID 87947916

Frequently Asked Questions

What is the IUPAC name of formic acid;hydroxy-(1-methylpyrrolidin-3-yl)oxy-oxophosphanium;octadecanal?
The IUPAC name of formic acid;hydroxy-(1-methylpyrrolidin-3-yl)oxy-oxophosphanium;octadecanal (CID 156738161) is formic acid;hydroxy-(1-methylpyrrolidin-3-yl)oxy-oxophosphanium;octadecanal.
What is the SMILES notation for formic acid;hydroxy-(1-methylpyrrolidin-3-yl)oxy-oxophosphanium;octadecanal?
The canonical SMILES for formic acid;hydroxy-(1-methylpyrrolidin-3-yl)oxy-oxophosphanium;octadecanal is CCCCCCCCCCCCCCCCCC=O.CN1CCC(O[P+](=O)O)C1.O=CO.
What is the InChIKey of formic acid;hydroxy-(1-methylpyrrolidin-3-yl)oxy-oxophosphanium;octadecanal?
The InChIKey is BCWPAGREOJOCEC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H36O.C5H10NO3P.CH2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-6-3-2-5(4-6)9-10(7)8;2-1-3/h18H,2-17H2,1H3;5H,2-4H2,1H3;1H,(H,2,3)/p+1.
What are the key properties of formic acid;hydroxy-(1-methylpyrrolidin-3-yl)oxy-oxophosphanium;octadecanal?
formic acid;hydroxy-(1-methylpyrrolidin-3-yl)oxy-oxophosphanium;octadecanal has a molecular weight of 478.63 g/mol, XLogP of 6.50, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;hydroxy-(1-methylpyrrolidin-3-yl)oxy-oxophosphanium;octadecanal is sourced from PubChem (CID 156738161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).