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

C28H58NO4P — CID 58922735

IUPAC(1,1-dimethylazepan-1-ium-4-yl) icosyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CCC[N+](C)(C)CC1
InChIInChI=1S/C28H58NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-32-34(30,31)33-28-23-22-25-29(2,3)26-24-28/h28H,4-27H2,1-3H3
InChIKeyXZBKHBGVGSGDMV-UHFFFAOYSA-N
MW503.75 g/mol
LogP8.16
Rot. Bonds22

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

(1,1-dimethylazepan-1-ium-4-yl) icosyl phosphate (PubChem CID 58922735) has the molecular formula C28H58NO4P and a molecular weight of 503.75 g/mol. Its IUPAC name is (1,1-dimethylazepan-1-ium-4-yl) icosyl phosphate.

Molecular Properties

Compound Name(1,1-dimethylazepan-1-ium-4-yl) icosyl phosphate
PubChem CID58922735
Molecular FormulaC28H58NO4P
Molecular Weight503.75 g/mol
Exact Mass503.41
IUPAC Name(1,1-dimethylazepan-1-ium-4-yl) icosyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CCC[N+](C)(C)CC1
InChIInChI=1S/C28H58NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-32-34(30,31)33-28-23-22-25-29(2,3)26-24-28/h28H,4-27H2,1-3H3
InChIKeyXZBKHBGVGSGDMV-UHFFFAOYSA-N
XLogP8.16
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.75
LogP ≤ 58.16
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
cyclohexyl decyl phosphate
CID 23362679
(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
diicosyl phosphate
CID 21219883
hexadecyl 2-(1-methylazocan-1-ium-1-yl)ethyl phosphate
CID 44612949
2-(1-methylpiperidin-1-ium-1-yl)ethyl tetradecyl phosphate
CID 10716972
2-(4-hydroxy-1-methylpiperidin-1-ium-1-yl)ethyl octadecyl phosphate
CID 45268809
potassium dodecyl octyl phosphate
CID 175269895
2-[decoxy(oxido)phosphoryl]oxyethyl decyl phosphate
CID 102130313
azanium didecyl phosphate
CID 157179907
disodium bis(dioctadecyl phosphate)
CID 172826116

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylazepan-1-ium-4-yl) icosyl phosphate?
The IUPAC name of (1,1-dimethylazepan-1-ium-4-yl) icosyl phosphate (CID 58922735) is (1,1-dimethylazepan-1-ium-4-yl) icosyl phosphate.
What is the SMILES notation for (1,1-dimethylazepan-1-ium-4-yl) icosyl phosphate?
The canonical SMILES for (1,1-dimethylazepan-1-ium-4-yl) icosyl phosphate is CCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CCC[N+](C)(C)CC1.
What is the InChIKey of (1,1-dimethylazepan-1-ium-4-yl) icosyl phosphate?
The InChIKey is XZBKHBGVGSGDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H58NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27-32-34(30,31)33-28-23-22-25-29(2,3)26-24-28/h28H,4-27H2,1-3H3.
What are the key properties of (1,1-dimethylazepan-1-ium-4-yl) icosyl phosphate?
(1,1-dimethylazepan-1-ium-4-yl) icosyl phosphate has a molecular weight of 503.75 g/mol, XLogP of 8.16, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylazepan-1-ium-4-yl) icosyl phosphate is sourced from PubChem (CID 58922735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).