1-[2-[methyl(pentoxy)phosphoryl]oxyethyl]piperidin-1-ium chloride

C13H29ClNO3P — CID 44660280

IUPAC1-[2-[methyl(pentoxy)phosphoryl]oxyethyl]piperidin-1-ium chloride
SMILESCCCCCOP(C)(=O)OCC[NH+]1CCCCC1.[Cl-]
InChIInChI=1S/C13H28NO3P.ClH/c1-3-4-8-12-16-18(2,15)17-13-11-14-9-6-5-7-10-14;/h3-13H2,1-2H3;1H
InChIKeyGPZMJGCEPJLRNF-UHFFFAOYSA-N
MW313.81 g/mol
LogP-0.89
Rot. Bonds9

About 1-[2-[methyl(pentoxy)phosphoryl]oxyethyl]piperidin-1-ium chloride

1-[2-[methyl(pentoxy)phosphoryl]oxyethyl]piperidin-1-ium chloride (PubChem CID 44660280) has the molecular formula C13H29ClNO3P and a molecular weight of 313.81 g/mol. Its IUPAC name is 1-[2-[methyl(pentoxy)phosphoryl]oxyethyl]piperidin-1-ium chloride.

Molecular Properties

Compound Name1-[2-[methyl(pentoxy)phosphoryl]oxyethyl]piperidin-1-ium chloride
PubChem CID44660280
Molecular FormulaC13H29ClNO3P
Molecular Weight313.81 g/mol
Exact Mass313.16
IUPAC Name1-[2-[methyl(pentoxy)phosphoryl]oxyethyl]piperidin-1-ium chloride
SMILESCCCCCOP(C)(=O)OCC[NH+]1CCCCC1.[Cl-]
InChIInChI=1S/C13H28NO3P.ClH/c1-3-4-8-12-16-18(2,15)17-13-11-14-9-6-5-7-10-14;/h3-13H2,1-2H3;1H
InChIKeyGPZMJGCEPJLRNF-UHFFFAOYSA-N
XLogP-0.89
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[methyl(octoxy)phosphoryl]oxyoctane
CID 15779
1-[butoxy(methyl)phosphoryl]oxydecane
CID 89088308
(1R,9aR)-1-[[butoxy(methyl)phosphoryl]oxymethyl]-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium
CID 71966157
methyl-pentoxy-[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl]oxy-sulfanylidene-λ5-phosphane
CID 11862384
O-[methyl(octoxy)phosphoryl]hydroxylamine
CID 87877912
1-[methyl(propoxy)phosphoryl]oxypropane
CID 566276
1-butylpyrrolidin-1-ium;dihydrogen phosphate
CID 163359822
1-propylpiperidin-1-ium
CID 36689403
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
dodecyl dihydrogen phosphate;1-methylpiperidine
CID 174903900
1-[chloro(methyl)phosphoryl]oxyheptane
CID 13173235

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl(pentoxy)phosphoryl]oxyethyl]piperidin-1-ium chloride?
The IUPAC name of 1-[2-[methyl(pentoxy)phosphoryl]oxyethyl]piperidin-1-ium chloride (CID 44660280) is 1-[2-[methyl(pentoxy)phosphoryl]oxyethyl]piperidin-1-ium chloride.
What is the SMILES notation for 1-[2-[methyl(pentoxy)phosphoryl]oxyethyl]piperidin-1-ium chloride?
The canonical SMILES for 1-[2-[methyl(pentoxy)phosphoryl]oxyethyl]piperidin-1-ium chloride is CCCCCOP(C)(=O)OCC[NH+]1CCCCC1.[Cl-].
What is the InChIKey of 1-[2-[methyl(pentoxy)phosphoryl]oxyethyl]piperidin-1-ium chloride?
The InChIKey is GPZMJGCEPJLRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO3P.ClH/c1-3-4-8-12-16-18(2,15)17-13-11-14-9-6-5-7-10-14;/h3-13H2,1-2H3;1H.
What are the key properties of 1-[2-[methyl(pentoxy)phosphoryl]oxyethyl]piperidin-1-ium chloride?
1-[2-[methyl(pentoxy)phosphoryl]oxyethyl]piperidin-1-ium chloride has a molecular weight of 313.81 g/mol, XLogP of -0.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl(pentoxy)phosphoryl]oxyethyl]piperidin-1-ium chloride is sourced from PubChem (CID 44660280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).