(1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate

C29H61NO6P+ — CID 58922660

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1CC[N+](C)(C)CC1)OC
InChIInChI=1S/C29H60NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-26-29(33-4)27-35-37(31,32)36-28-21-23-30(2,3)24-22-28/h28-29H,5-27H2,1-4H3/p+1
InChIKeyJWACCFBGMPZKIU-UHFFFAOYSA-O
MW550.78 g/mol
LogP7.65
Rot. Bonds25

About (1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate

(1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate (PubChem CID 58922660) has the molecular formula C29H61NO6P+ and a molecular weight of 550.78 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate
PubChem CID58922660
Molecular FormulaC29H61NO6P+
Molecular Weight550.78 g/mol
Exact Mass550.42
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1CC[N+](C)(C)CC1)OC
InChIInChI=1S/C29H60NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-26-29(33-4)27-35-37(31,32)36-28-21-23-30(2,3)24-22-28/h28-29H,5-27H2,1-4H3/p+1
InChIKeyJWACCFBGMPZKIU-UHFFFAOYSA-O
XLogP7.65
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

fluoro-(2-methoxy-3-tetradecoxypropoxy)phosphinic acid
CID 11689532
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202
(1-ethyl-1-methylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate
CID 45268816
(1,1-dimethylazepan-1-ium-4-yl) [(Z)-docos-13-enyl] hydrogen phosphate
CID 58922550
(1,1-dimethylpiperidin-1-ium-4-yl) methyl octadecyl phosphate
CID 71187849
[(2S)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3R,4S,6S)-2,3,4-trihydroxy-6-(2-methylpropoxy)cyclohexyl] hydrogen phosphate
CID 137347876
(1,1-dimethylpiperidin-1-ium-4-yl) icosyl phosphate
CID 58922584
[(2S)-2-methoxy-3-octadecoxypropyl] 2-(propan-2-ylamino)ethyl hydrogen phosphate
CID 98047054
1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
[1-[(7,7-dimethyl-7-azoniabicyclo[2.2.1]heptan-2-yl)oxy-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] acetate
CID 19799100
(3-hexadecoxy-2-methoxypropyl) 2-(4-methylpiperazin-1-yl)ethyl hydrogen phosphate
CID 70480979
dihydroxy-[(2R)-2-methoxy-3-octadecoxypropoxy]-sulfanylidene-λ5-phosphane
CID 71719457

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate (CID 58922660) is (1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1CC[N+](C)(C)CC1)OC.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate?
The InChIKey is JWACCFBGMPZKIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H60NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-34-26-29(33-4)27-35-37(31,32)36-28-21-23-30(2,3)24-22-28/h28-29H,5-27H2,1-4H3/p+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate?
(1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate has a molecular weight of 550.78 g/mol, XLogP of 7.65, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate is sourced from PubChem (CID 58922660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).