[5-(acetyloxymethyl)-3-(trimethylazaniumyl)tricosyl] hydrogen phosphate

C29H60NO6P — CID 172865051

IUPAC[5-(acetyloxymethyl)-3-(trimethylazaniumyl)tricosyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC(COC(C)=O)CC(CCOP(=O)([O-])O)[N+](C)(C)C
InChIInChI=1S/C29H60NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(26-35-27(2)31)25-29(30(3,4)5)23-24-36-37(32,33)34/h28-29H,6-26H2,1-5H3,(H-,32,33,34)
InChIKeyZWITXHPOSNNDPN-UHFFFAOYSA-N
MW549.77 g/mol
LogP7.15
Rot. Bonds26

About [5-(acetyloxymethyl)-3-(trimethylazaniumyl)tricosyl] hydrogen phosphate

[5-(acetyloxymethyl)-3-(trimethylazaniumyl)tricosyl] hydrogen phosphate (PubChem CID 172865051) has the molecular formula C29H60NO6P and a molecular weight of 549.77 g/mol. Its IUPAC name is [5-(acetyloxymethyl)-3-(trimethylazaniumyl)tricosyl] hydrogen phosphate.

Molecular Properties

Compound Name[5-(acetyloxymethyl)-3-(trimethylazaniumyl)tricosyl] hydrogen phosphate
PubChem CID172865051
Molecular FormulaC29H60NO6P
Molecular Weight549.77 g/mol
Exact Mass549.42
IUPAC Name[5-(acetyloxymethyl)-3-(trimethylazaniumyl)tricosyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC(COC(C)=O)CC(CCOP(=O)([O-])O)[N+](C)(C)C
InChIInChI=1S/C29H60NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(26-35-27(2)31)25-29(30(3,4)5)23-24-36-37(32,33)34/h28-29H,6-26H2,1-5H3,(H-,32,33,34)
InChIKeyZWITXHPOSNNDPN-UHFFFAOYSA-N
XLogP7.15
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.77
LogP ≤ 57.15
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

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CID 163783668
2-butyloctyl acetate
CID 87569476
2-propylundecyl acetate
CID 170849319
octacosyl hydrogen phosphate
CID 20569356
[4-(3-dodecylsulfanyl-2-methylpropanoyl)oxy-2-(trimethylazaniumyl)butyl] hydrogen phosphate
CID 172707186
amino methanesulfonate;2-octyldodecyl acetate
CID 175393788
potassium;hexadecyl hydrogen phosphate;phosphoric acid
CID 162057892
[4,5-di(octadecanoyloxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate
CID 173132992
[(4R)-4-acetyloxy-5-(16-sulfanylhexadecoxy)-2-(trimethylazaniumyl)pentyl] hydrogen phosphate
CID 172741521
hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
CID 173035540
2-(methoxycarbonyloxymethyl)hexadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 88691917
2-(ethoxycarbonyloxymethyl)docosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 88691859

Frequently Asked Questions

What is the IUPAC name of [5-(acetyloxymethyl)-3-(trimethylazaniumyl)tricosyl] hydrogen phosphate?
The IUPAC name of [5-(acetyloxymethyl)-3-(trimethylazaniumyl)tricosyl] hydrogen phosphate (CID 172865051) is [5-(acetyloxymethyl)-3-(trimethylazaniumyl)tricosyl] hydrogen phosphate.
What is the SMILES notation for [5-(acetyloxymethyl)-3-(trimethylazaniumyl)tricosyl] hydrogen phosphate?
The canonical SMILES for [5-(acetyloxymethyl)-3-(trimethylazaniumyl)tricosyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCC(COC(C)=O)CC(CCOP(=O)([O-])O)[N+](C)(C)C.
What is the InChIKey of [5-(acetyloxymethyl)-3-(trimethylazaniumyl)tricosyl] hydrogen phosphate?
The InChIKey is ZWITXHPOSNNDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(26-35-27(2)31)25-29(30(3,4)5)23-24-36-37(32,33)34/h28-29H,6-26H2,1-5H3,(H-,32,33,34).
What are the key properties of [5-(acetyloxymethyl)-3-(trimethylazaniumyl)tricosyl] hydrogen phosphate?
[5-(acetyloxymethyl)-3-(trimethylazaniumyl)tricosyl] hydrogen phosphate has a molecular weight of 549.77 g/mol, XLogP of 7.15, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(acetyloxymethyl)-3-(trimethylazaniumyl)tricosyl] hydrogen phosphate is sourced from PubChem (CID 172865051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).