[(5S)-3-carboxy-5-[(trimethylazaniumyl)methyl]henicosan-5-yl] hydrogen phosphate

C26H54NO6P — CID 87834687

IUPAC[(5S)-3-carboxy-5-[(trimethylazaniumyl)methyl]henicosan-5-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCC[C@](CC(CC)C(=O)O)(C[N+](C)(C)C)OP(=O)([O-])O
InChIInChI=1S/C26H54NO6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(23-27(3,4)5,33-34(30,31)32)22-24(7-2)25(28)29/h24H,6-23H2,1-5H3,(H2-,28,29,30,31,32)/t24?,26-/m0/s1
InChIKeyZICKWQCELOAZBR-JKGBFCRXSA-N
MW507.69 g/mol
LogP6.28
Rot. Bonds23

About [(5S)-3-carboxy-5-[(trimethylazaniumyl)methyl]henicosan-5-yl] hydrogen phosphate

[(5S)-3-carboxy-5-[(trimethylazaniumyl)methyl]henicosan-5-yl] hydrogen phosphate (PubChem CID 87834687) has the molecular formula C26H54NO6P and a molecular weight of 507.69 g/mol. Its IUPAC name is [(5S)-3-carboxy-5-[(trimethylazaniumyl)methyl]henicosan-5-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(5S)-3-carboxy-5-[(trimethylazaniumyl)methyl]henicosan-5-yl] hydrogen phosphate
PubChem CID87834687
Molecular FormulaC26H54NO6P
Molecular Weight507.69 g/mol
Exact Mass507.37
IUPAC Name[(5S)-3-carboxy-5-[(trimethylazaniumyl)methyl]henicosan-5-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCC[C@](CC(CC)C(=O)O)(C[N+](C)(C)C)OP(=O)([O-])O
InChIInChI=1S/C26H54NO6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(23-27(3,4)5,33-34(30,31)32)22-24(7-2)25(28)29/h24H,6-23H2,1-5H3,(H2-,28,29,30,31,32)/t24?,26-/m0/s1
InChIKeyZICKWQCELOAZBR-JKGBFCRXSA-N
XLogP6.28
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.69
LogP ≤ 56.28
H-Bond Donors ≤ 52
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

17-[(trimethylazaniumyl)methyl]tritriacontan-17-yl hydrogen phosphate
CID 87898145
[7-amino-2-butoxy-4-[(trimethylazaniumyl)methyl]hexadecan-4-yl] hydrogen phosphate
CID 87501824
4-(1,2-dihydroxyethyl)-2-ethyl-4-hydroxyicosanoic acid
CID 87143584
13-[(trimethylazaniumyl)methyl]pentacosan-13-yloxyphosphanide
CID 87667117
bis(2-methylnonan-2-yl) hydrogen phosphate
CID 22497522
17-[(trimethylazaniumyl)methyl]tritriacontan-17-yloxyphosphanide
CID 87392402
(11,12-didecyl-12-phosphonooxydocosan-11-yl)-trimethylazanium
CID 23181608
2-ethyloctanoic acid;hexakis(hexane)
CID 173225823
(2R)-2-ethyldodecanoic acid
CID 98093060
2-ethylhexanoic acid;hexadecane
CID 174408772
3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate
CID 162348852
[1-[(2R,5S)-5-heptadecyl-1,4-dioxan-2-yl]-1-methoxy-2-(trimethylazaniumyl)ethyl] hydrogen phosphate
CID 67640693

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-carboxy-5-[(trimethylazaniumyl)methyl]henicosan-5-yl] hydrogen phosphate?
The IUPAC name of [(5S)-3-carboxy-5-[(trimethylazaniumyl)methyl]henicosan-5-yl] hydrogen phosphate (CID 87834687) is [(5S)-3-carboxy-5-[(trimethylazaniumyl)methyl]henicosan-5-yl] hydrogen phosphate.
What is the SMILES notation for [(5S)-3-carboxy-5-[(trimethylazaniumyl)methyl]henicosan-5-yl] hydrogen phosphate?
The canonical SMILES for [(5S)-3-carboxy-5-[(trimethylazaniumyl)methyl]henicosan-5-yl] hydrogen phosphate is CCCCCCCCCCCCCCCC[C@](CC(CC)C(=O)O)(C[N+](C)(C)C)OP(=O)([O-])O.
What is the InChIKey of [(5S)-3-carboxy-5-[(trimethylazaniumyl)methyl]henicosan-5-yl] hydrogen phosphate?
The InChIKey is ZICKWQCELOAZBR-JKGBFCRXSA-N. The full InChI is InChI=1S/C26H54NO6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(23-27(3,4)5,33-34(30,31)32)22-24(7-2)25(28)29/h24H,6-23H2,1-5H3,(H2-,28,29,30,31,32)/t24?,26-/m0/s1.
What are the key properties of [(5S)-3-carboxy-5-[(trimethylazaniumyl)methyl]henicosan-5-yl] hydrogen phosphate?
[(5S)-3-carboxy-5-[(trimethylazaniumyl)methyl]henicosan-5-yl] hydrogen phosphate has a molecular weight of 507.69 g/mol, XLogP of 6.28, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-carboxy-5-[(trimethylazaniumyl)methyl]henicosan-5-yl] hydrogen phosphate is sourced from PubChem (CID 87834687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).