(1,1-dimethylpiperidin-1-ium-4-yl) methyl octadecyl phosphate

C26H55NO4P+ — CID 71187849

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) methyl octadecyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(OC)OC1CC[N+](C)(C)CC1
InChIInChI=1S/C26H55NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30-32(28,29-4)31-26-21-23-27(2,3)24-22-26/h26H,5-25H2,1-4H3/q+1
InChIKeyUWKPWNHFPPUPSG-UHFFFAOYSA-N
MW476.70 g/mol
LogP8.27
Rot. Bonds21

About (1,1-dimethylpiperidin-1-ium-4-yl) methyl octadecyl phosphate

(1,1-dimethylpiperidin-1-ium-4-yl) methyl octadecyl phosphate (PubChem CID 71187849) has the molecular formula C26H55NO4P+ and a molecular weight of 476.70 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) methyl octadecyl phosphate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) methyl octadecyl phosphate
PubChem CID71187849
Molecular FormulaC26H55NO4P+
Molecular Weight476.70 g/mol
Exact Mass476.39
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) methyl octadecyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(OC)OC1CC[N+](C)(C)CC1
InChIInChI=1S/C26H55NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30-32(28,29-4)31-26-21-23-27(2,3)24-22-26/h26H,5-25H2,1-4H3/q+1
InChIKeyUWKPWNHFPPUPSG-UHFFFAOYSA-N
XLogP8.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.70
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(1,1-dimethylpiperidin-1-ium-4-yl) icosyl phosphate
CID 58922584
(1,1-dimethylazepan-1-ium-4-yl) icosyl phosphate
CID 58922735
(1,1-dimethylpiperidin-1-ium-4-yl) (2-methoxy-3-octadecoxypropyl) hydrogen phosphate
CID 58922660
(1,1-dimethylazepan-1-ium-4-yl) [(Z)-docos-13-enyl] hydrogen phosphate
CID 58922550
(1-ethyl-1-methylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate
CID 45268816
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
butyl hexadecyl methyl phosphate;trimethylazanium
CID 145097672
alumane;trioctyl phosphate
CID 175071420
diheptyl propyl phosphate
CID 22497721
potassium tris-decyl phosphate
CID 21118666
methane;trioctyl phosphate
CID 174464331

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) methyl octadecyl phosphate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) methyl octadecyl phosphate (CID 71187849) is (1,1-dimethylpiperidin-1-ium-4-yl) methyl octadecyl phosphate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) methyl octadecyl phosphate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) methyl octadecyl phosphate is CCCCCCCCCCCCCCCCCCOP(=O)(OC)OC1CC[N+](C)(C)CC1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) methyl octadecyl phosphate?
The InChIKey is UWKPWNHFPPUPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-30-32(28,29-4)31-26-21-23-27(2,3)24-22-26/h26H,5-25H2,1-4H3/q+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) methyl octadecyl phosphate?
(1,1-dimethylpiperidin-1-ium-4-yl) methyl octadecyl phosphate has a molecular weight of 476.70 g/mol, XLogP of 8.27, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl) methyl octadecyl phosphate is sourced from PubChem (CID 71187849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).