CID 174726495

C7H16ClNO3P+ — CID 174726495

IUPAC—
SMILESCC(=O)OCC[N+](C)(C)C.O=PCl
InChIInChI=1S/C7H16NO2.ClOP/c1-7(9)10-6-5-8(2,3)4;1-3-2/h5-6H2,1-4H3;/q+1;
InChIKeyQIDBLZPUYWCQFK-UHFFFAOYSA-N
MW228.64 g/mol
LogP1.69
Rot. Bonds3

About CID 174726495

CID 174726495 (PubChem CID 174726495) has the molecular formula C7H16ClNO3P+ and a molecular weight of 228.64 g/mol.

Molecular Properties

Compound NameCID 174726495
PubChem CID174726495
Molecular FormulaC7H16ClNO3P+
Molecular Weight228.64 g/mol
Exact Mass228.06
IUPAC Name—
SMILESCC(=O)OCC[N+](C)(C)C.O=PCl
InChIInChI=1S/C7H16NO2.ClOP/c1-7(9)10-6-5-8(2,3)4;1-3-2/h5-6H2,1-4H3;/q+1;
InChIKeyQIDBLZPUYWCQFK-UHFFFAOYSA-N
XLogP1.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.64
LogP ≤ 51.69
H-Bond Donors ≤ 50
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

2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747
calcium;2-acetyloxyethyl(trimethyl)azanium;hydride
CID 174840890
CID 158732412
CID 158732412
2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate
CID 71365429
2-acetyloxyethyl(trimethyl)azanium;2-hydroxypropanoic acid
CID 158766752
2-acetyloxyethyl(trimethyl)azanium;2-(trimethylazaniumyl)ethyl phosphate
CID 87534294
2-acetyloxyethyl-tris(trideuteriomethyl)azanium bromide
CID 45038079
2-acetyloxyethyl(trimethyl)azanium;ethyl hydrogen sulfate
CID 174896043
2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate
CID 135203453
2-acetyloxy-N,N-dimethylethanamine oxide;hydrochloride
CID 91621430
barium(2+);2-carbamoyloxyethyl(trimethyl)azanium
CID 88516621

Frequently Asked Questions

What is the IUPAC name of CID 174726495?
The IUPAC name of CID 174726495 (CID 174726495) is not available.
What is the SMILES notation for CID 174726495?
The canonical SMILES for CID 174726495 is CC(=O)OCC[N+](C)(C)C.O=PCl.
What is the InChIKey of CID 174726495?
The InChIKey is QIDBLZPUYWCQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16NO2.ClOP/c1-7(9)10-6-5-8(2,3)4;1-3-2/h5-6H2,1-4H3;/q+1;.
What are the key properties of CID 174726495?
CID 174726495 has a molecular weight of 228.64 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174726495 is sourced from PubChem (CID 174726495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).