butyl-[2-[hydroxy(propoxymethoxy)phosphoryl]oxyethyl]-dimethylazanium

C12H29NO5P+ — CID 91250963

IUPACbutyl-[2-[hydroxy(propoxymethoxy)phosphoryl]oxyethyl]-dimethylazanium
SMILESCCCC[N+](C)(C)CCOP(=O)(O)OCOCCC
InChIInChI=1S/C12H28NO5P/c1-5-7-8-13(3,4)9-11-17-19(14,15)18-12-16-10-6-2/h5-12H2,1-4H3/p+1
InChIKeyBZIMMFZFOKMKOL-UHFFFAOYSA-O
MW298.34 g/mol
LogP2.38
Rot. Bonds12

About butyl-[2-[hydroxy(propoxymethoxy)phosphoryl]oxyethyl]-dimethylazanium

butyl-[2-[hydroxy(propoxymethoxy)phosphoryl]oxyethyl]-dimethylazanium (PubChem CID 91250963) has the molecular formula C12H29NO5P+ and a molecular weight of 298.34 g/mol. Its IUPAC name is butyl-[2-[hydroxy(propoxymethoxy)phosphoryl]oxyethyl]-dimethylazanium.

Molecular Properties

Compound Namebutyl-[2-[hydroxy(propoxymethoxy)phosphoryl]oxyethyl]-dimethylazanium
PubChem CID91250963
Molecular FormulaC12H29NO5P+
Molecular Weight298.34 g/mol
Exact Mass298.18
IUPAC Namebutyl-[2-[hydroxy(propoxymethoxy)phosphoryl]oxyethyl]-dimethylazanium
SMILESCCCC[N+](C)(C)CCOP(=O)(O)OCOCCC
InChIInChI=1S/C12H28NO5P/c1-5-7-8-13(3,4)9-11-17-19(14,15)18-12-16-10-6-2/h5-12H2,1-4H3/p+1
InChIKeyBZIMMFZFOKMKOL-UHFFFAOYSA-O
XLogP2.38
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium
CID 71587939
dibutyl hydrogen phosphate;tetrabutylazanium
CID 170920610
dibutyl hydrogen phosphate
CID 158586372
alumane;ethoxymethyl octadecyl hydrogen phosphate
CID 173415444
2-[dimethyl(octyl)azaniumyl]ethyl propyl phosphate
CID 59911820
2-[dimethyl(tetradecyl)azaniumyl]ethyl propyl phosphate
CID 118731022
2-[hydroxy(octadecoxy)phosphoryl]oxyethyl-dimethyl-propan-2-ylazanium
CID 164941050
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
decyl propyl hydrogen phosphate
CID 87587050
2-[butyl(dimethyl)azaniumyl]ethyl hexyl phosphate
CID 177436381
ethyl-[2-[hydroxy(octadec-9-enoxy)phosphoryl]oxyethyl]-dimethylazanium
CID 91176227
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649

Frequently Asked Questions

What is the IUPAC name of butyl-[2-[hydroxy(propoxymethoxy)phosphoryl]oxyethyl]-dimethylazanium?
The IUPAC name of butyl-[2-[hydroxy(propoxymethoxy)phosphoryl]oxyethyl]-dimethylazanium (CID 91250963) is butyl-[2-[hydroxy(propoxymethoxy)phosphoryl]oxyethyl]-dimethylazanium.
What is the SMILES notation for butyl-[2-[hydroxy(propoxymethoxy)phosphoryl]oxyethyl]-dimethylazanium?
The canonical SMILES for butyl-[2-[hydroxy(propoxymethoxy)phosphoryl]oxyethyl]-dimethylazanium is CCCC[N+](C)(C)CCOP(=O)(O)OCOCCC.
What is the InChIKey of butyl-[2-[hydroxy(propoxymethoxy)phosphoryl]oxyethyl]-dimethylazanium?
The InChIKey is BZIMMFZFOKMKOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H28NO5P/c1-5-7-8-13(3,4)9-11-17-19(14,15)18-12-16-10-6-2/h5-12H2,1-4H3/p+1.
What are the key properties of butyl-[2-[hydroxy(propoxymethoxy)phosphoryl]oxyethyl]-dimethylazanium?
butyl-[2-[hydroxy(propoxymethoxy)phosphoryl]oxyethyl]-dimethylazanium has a molecular weight of 298.34 g/mol, XLogP of 2.38, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-[hydroxy(propoxymethoxy)phosphoryl]oxyethyl]-dimethylazanium is sourced from PubChem (CID 91250963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).