[7-amino-2-butoxy-4-[(trimethylazaniumyl)methyl]hexadecan-4-yl] hydrogen phosphate

C24H53N2O5P — CID 87501824

IUPAC[7-amino-2-butoxy-4-[(trimethylazaniumyl)methyl]hexadecan-4-yl] hydrogen phosphate
SMILESCCCCCCCCCC(N)CCC(CC(C)OCCCC)(C[N+](C)(C)C)OP(=O)([O-])O
InChIInChI=1S/C24H53N2O5P/c1-7-9-11-12-13-14-15-16-23(25)17-18-24(21-26(4,5)6,31-32(27,28)29)20-22(3)30-19-10-8-2/h22-23H,7-21,25H2,1-6H3,(H-,27,28,29)
InChIKeyYYCMTWMAULGAMF-UHFFFAOYSA-N
MW480.67 g/mol
LogP4.75
Rot. Bonds21

About [7-amino-2-butoxy-4-[(trimethylazaniumyl)methyl]hexadecan-4-yl] hydrogen phosphate

[7-amino-2-butoxy-4-[(trimethylazaniumyl)methyl]hexadecan-4-yl] hydrogen phosphate (PubChem CID 87501824) has the molecular formula C24H53N2O5P and a molecular weight of 480.67 g/mol. Its IUPAC name is [7-amino-2-butoxy-4-[(trimethylazaniumyl)methyl]hexadecan-4-yl] hydrogen phosphate.

Molecular Properties

Compound Name[7-amino-2-butoxy-4-[(trimethylazaniumyl)methyl]hexadecan-4-yl] hydrogen phosphate
PubChem CID87501824
Molecular FormulaC24H53N2O5P
Molecular Weight480.67 g/mol
Exact Mass480.37
IUPAC Name[7-amino-2-butoxy-4-[(trimethylazaniumyl)methyl]hexadecan-4-yl] hydrogen phosphate
SMILESCCCCCCCCCC(N)CCC(CC(C)OCCCC)(C[N+](C)(C)C)OP(=O)([O-])O
InChIInChI=1S/C24H53N2O5P/c1-7-9-11-12-13-14-15-16-23(25)17-18-24(21-26(4,5)6,31-32(27,28)29)20-22(3)30-19-10-8-2/h22-23H,7-21,25H2,1-6H3,(H-,27,28,29)
InChIKeyYYCMTWMAULGAMF-UHFFFAOYSA-N
XLogP4.75
TPSA104.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.67
LogP ≤ 54.75
H-Bond Donors ≤ 52
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'}

Analyze [7-amino-2-butoxy-4-[(trimethylazaniumyl)methyl]hexadecan-4-yl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

17-[(trimethylazaniumyl)methyl]tritriacontan-17-yl hydrogen phosphate
CID 87898145
[(5S)-3-carboxy-5-[(trimethylazaniumyl)methyl]henicosan-5-yl] hydrogen phosphate
CID 87834687
1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate
CID 87135092
2-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 174758014
1,1,2-tributoxyoctyl dihydrogen phosphate
CID 87576353
3-aminoheptadecylphosphonic acid
CID 10125861
nonadecan-2-yl phosphate
CID 21219886
1-butoxydodecoxy dihydrogen phosphate
CID 175269867
2-decoxyundecane
CID 151498473
1-undecan-2-yloxypentadecane
CID 174433069
1-octan-2-yloxydecane
CID 86220707
1-nonan-2-yloxyoctadecane
CID 88815684

Frequently Asked Questions

What is the IUPAC name of [7-amino-2-butoxy-4-[(trimethylazaniumyl)methyl]hexadecan-4-yl] hydrogen phosphate?
The IUPAC name of [7-amino-2-butoxy-4-[(trimethylazaniumyl)methyl]hexadecan-4-yl] hydrogen phosphate (CID 87501824) is [7-amino-2-butoxy-4-[(trimethylazaniumyl)methyl]hexadecan-4-yl] hydrogen phosphate.
What is the SMILES notation for [7-amino-2-butoxy-4-[(trimethylazaniumyl)methyl]hexadecan-4-yl] hydrogen phosphate?
The canonical SMILES for [7-amino-2-butoxy-4-[(trimethylazaniumyl)methyl]hexadecan-4-yl] hydrogen phosphate is CCCCCCCCCC(N)CCC(CC(C)OCCCC)(C[N+](C)(C)C)OP(=O)([O-])O.
What is the InChIKey of [7-amino-2-butoxy-4-[(trimethylazaniumyl)methyl]hexadecan-4-yl] hydrogen phosphate?
The InChIKey is YYCMTWMAULGAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H53N2O5P/c1-7-9-11-12-13-14-15-16-23(25)17-18-24(21-26(4,5)6,31-32(27,28)29)20-22(3)30-19-10-8-2/h22-23H,7-21,25H2,1-6H3,(H-,27,28,29).
What are the key properties of [7-amino-2-butoxy-4-[(trimethylazaniumyl)methyl]hexadecan-4-yl] hydrogen phosphate?
[7-amino-2-butoxy-4-[(trimethylazaniumyl)methyl]hexadecan-4-yl] hydrogen phosphate has a molecular weight of 480.67 g/mol, XLogP of 4.75, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-amino-2-butoxy-4-[(trimethylazaniumyl)methyl]hexadecan-4-yl] hydrogen phosphate is sourced from PubChem (CID 87501824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).