(1,1-dimethylpiperidin-1-ium-4-yl) icosyl phosphate

C27H56NO4P — CID 58922584

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) icosyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1
InChIInChI=1S/C27H56NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-31-33(29,30)32-27-22-24-28(2,3)25-23-27/h27H,4-26H2,1-3H3
InChIKeyBHKUAVOEEAYGJJ-UHFFFAOYSA-N
MW489.72 g/mol
LogP7.77
Rot. Bonds22

About (1,1-dimethylpiperidin-1-ium-4-yl) icosyl phosphate

(1,1-dimethylpiperidin-1-ium-4-yl) icosyl phosphate (PubChem CID 58922584) has the molecular formula C27H56NO4P and a molecular weight of 489.72 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) icosyl phosphate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) icosyl phosphate
PubChem CID58922584
Molecular FormulaC27H56NO4P
Molecular Weight489.72 g/mol
Exact Mass489.39
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) icosyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1
InChIInChI=1S/C27H56NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-31-33(29,30)32-27-22-24-28(2,3)25-23-27/h27H,4-26H2,1-3H3
InChIKeyBHKUAVOEEAYGJJ-UHFFFAOYSA-N
XLogP7.77
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.72
LogP ≤ 57.77
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-dimethylazepan-1-ium-4-yl) icosyl phosphate
CID 58922735
cyclohexyl decyl phosphate
CID 23362679
(1,1-dimethylpiperidin-1-ium-4-yl) methyl octadecyl phosphate
CID 71187849
diicosyl phosphate
CID 21219883
2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate
CID 45268809
zinc bis(dinonyl phosphate)
CID 87237924
disodium bis(dioctadecyl phosphate)
CID 172826116
potassium dodecyl octyl phosphate
CID 175269895
2-[decoxy(oxido)phosphoryl]oxyethyl decyl phosphate
CID 102130313
azanium didecyl phosphate
CID 157179907
chromium(2+);dihexyl phosphate
CID 18626712
beryllium bis(dihexadecyl phosphate)
CID 102241208

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) icosyl phosphate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) icosyl phosphate (CID 58922584) is (1,1-dimethylpiperidin-1-ium-4-yl) icosyl phosphate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) icosyl phosphate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) icosyl phosphate is CCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) icosyl phosphate?
The InChIKey is BHKUAVOEEAYGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-31-33(29,30)32-27-22-24-28(2,3)25-23-27/h27H,4-26H2,1-3H3.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) icosyl phosphate?
(1,1-dimethylpiperidin-1-ium-4-yl) icosyl phosphate has a molecular weight of 489.72 g/mol, XLogP of 7.77, 22 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) icosyl phosphate is sourced from PubChem (CID 58922584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).