2-[ethoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium

C9H23NO4P+ — CID 150212741

IUPAC2-[ethoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium
SMILESCCOP(=O)(O)OC(CC)C[N+](C)(C)C
InChIInChI=1S/C9H22NO4P/c1-6-9(8-10(3,4)5)14-15(11,12)13-7-2/h9H,6-8H2,1-5H3/p+1
InChIKeyFRVJGSHGYZCQIY-UHFFFAOYSA-O
MW240.26 g/mol
LogP1.62
Rot. Bonds7

About 2-[ethoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium

2-[ethoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium (PubChem CID 150212741) has the molecular formula C9H23NO4P+ and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-[ethoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium.

Molecular Properties

Compound Name2-[ethoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium
PubChem CID150212741
Molecular FormulaC9H23NO4P+
Molecular Weight240.26 g/mol
Exact Mass240.14
IUPAC Name2-[ethoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium
SMILESCCOP(=O)(O)OC(CC)C[N+](C)(C)C
InChIInChI=1S/C9H22NO4P/c1-6-9(8-10(3,4)5)14-15(11,12)13-7-2/h9H,6-8H2,1-5H3/p+1
InChIKeyFRVJGSHGYZCQIY-UHFFFAOYSA-O
XLogP1.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate
CID 87076756
pentan-3-yl propyl hydrogen phosphate
CID 151314588
diethyl hydrogen phosphate;sulfane
CID 88774651
ethyl 3-methylbutan-2-yl hydrogen phosphate
CID 139213198
[2-[ethoxy(hydroxy)phosphoryl]oxy-3-oxohexadecyl]-trimethylazanium
CID 174747539
copper;diethyl hydrogen phosphate
CID 174593393
diethyl hydrogen phosphate;phosphoric acid
CID 87753541
CID 54611578
CID 54611578
diethyl hydrogen phosphate;scandium
CID 54607585
2,3-bis[[hydroxy(methyl)phosphoryl]oxy]propyl-trimethylazanium
CID 59991769
2-[2-[2-[2-[2-[2-[hydroxy(pentan-3-yloxy)phosphoryl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl propyl hydrogen phosphate
CID 134318658
[1-ethoxy-2-(trimethylazaniumyl)ethyl] ethyl phosphate
CID 172862981

Frequently Asked Questions

What is the IUPAC name of 2-[ethoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium?
The IUPAC name of 2-[ethoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium (CID 150212741) is 2-[ethoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium.
What is the SMILES notation for 2-[ethoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium?
The canonical SMILES for 2-[ethoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium is CCOP(=O)(O)OC(CC)C[N+](C)(C)C.
What is the InChIKey of 2-[ethoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium?
The InChIKey is FRVJGSHGYZCQIY-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H22NO4P/c1-6-9(8-10(3,4)5)14-15(11,12)13-7-2/h9H,6-8H2,1-5H3/p+1.
What are the key properties of 2-[ethoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium?
2-[ethoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium has a molecular weight of 240.26 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium is sourced from PubChem (CID 150212741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).