2-but-2-ynoxyethyl(trimethyl)azanium;phosphoric acid

C9H21NO5P+ — CID 175331482

IUPAC2-but-2-ynoxyethyl(trimethyl)azanium;phosphoric acid
SMILESCC#CCOCC[N+](C)(C)C.O=P(O)(O)O
InChIInChI=1S/C9H18NO.H3O4P/c1-5-6-8-11-9-7-10(2,3)4;1-5(2,3)4/h7-9H2,1-4H3;(H3,1,2,3,4)/q+1;
InChIKeyFBEHNQVMWMCKJC-UHFFFAOYSA-N
MW254.24 g/mol
LogP-0.20
Rot. Bonds4

About 2-but-2-ynoxyethyl(trimethyl)azanium;phosphoric acid

2-but-2-ynoxyethyl(trimethyl)azanium;phosphoric acid (PubChem CID 175331482) has the molecular formula C9H21NO5P+ and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-but-2-ynoxyethyl(trimethyl)azanium;phosphoric acid.

Molecular Properties

Compound Name2-but-2-ynoxyethyl(trimethyl)azanium;phosphoric acid
PubChem CID175331482
Molecular FormulaC9H21NO5P+
Molecular Weight254.24 g/mol
Exact Mass254.12
IUPAC Name2-but-2-ynoxyethyl(trimethyl)azanium;phosphoric acid
SMILESCC#CCOCC[N+](C)(C)C.O=P(O)(O)O
InChIInChI=1S/C9H18NO.H3O4P/c1-5-6-8-11-9-7-10(2,3)4;1-5(2,3)4/h7-9H2,1-4H3;(H3,1,2,3,4)/q+1;
InChIKeyFBEHNQVMWMCKJC-UHFFFAOYSA-N
XLogP-0.20
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-but-2-ynoxyethyl(trimethyl)azanium;phosphoric acid 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

hydroxy-[2-[2-(trimethylazaniumyl)ethoxy]ethyl]phosphinate
CID 172848075
trimethyl(2-phosphonooxyethyl)azanium;chloride;hydrochloride
CID 87786144
2-(2-hydroxy-3-phosphonooxypropoxy)ethyl-trimethylazanium
CID 174875717
calcium;sodium;hydride;trimethyl(2-phosphonooxyethyl)azanium
CID 174453960
2-(trimethylazaniumyl)ethyl hydrogen phosphate;hydrate
CID 90410935
ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium
CID 87302200
trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxy]ethoxy]ethyl]azanium;hydrochloride
CID 174841287
ethane;2-[hydroxy(methoxy)phosphoryl]oxyethyl-trimethylazanium
CID 176693850
2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
CID 13292816
5-but-2-ynoxypent-1-yn-1-ol
CID 88650630
2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 175231665
2-[[hydroxy(pentadecoxy)phosphoryl]methoxy]ethyl-trimethylazanium
CID 10046997

Frequently Asked Questions

What is the IUPAC name of 2-but-2-ynoxyethyl(trimethyl)azanium;phosphoric acid?
The IUPAC name of 2-but-2-ynoxyethyl(trimethyl)azanium;phosphoric acid (CID 175331482) is 2-but-2-ynoxyethyl(trimethyl)azanium;phosphoric acid.
What is the SMILES notation for 2-but-2-ynoxyethyl(trimethyl)azanium;phosphoric acid?
The canonical SMILES for 2-but-2-ynoxyethyl(trimethyl)azanium;phosphoric acid is CC#CCOCC[N+](C)(C)C.O=P(O)(O)O.
What is the InChIKey of 2-but-2-ynoxyethyl(trimethyl)azanium;phosphoric acid?
The InChIKey is FBEHNQVMWMCKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO.H3O4P/c1-5-6-8-11-9-7-10(2,3)4;1-5(2,3)4/h7-9H2,1-4H3;(H3,1,2,3,4)/q+1;.
What are the key properties of 2-but-2-ynoxyethyl(trimethyl)azanium;phosphoric acid?
2-but-2-ynoxyethyl(trimethyl)azanium;phosphoric acid has a molecular weight of 254.24 g/mol, XLogP of -0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-ynoxyethyl(trimethyl)azanium;phosphoric acid is sourced from PubChem (CID 175331482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).