butanoyl chloride;2-hydroxyethyl(trimethyl)azanium

C9H21ClNO2+ — CID 87508562

IUPACbutanoyl chloride;2-hydroxyethyl(trimethyl)azanium
SMILESCCCC(=O)Cl.C[N+](C)(C)CCO
InChIInChI=1S/C5H14NO.C4H7ClO/c1-6(2,3)4-5-7;1-2-3-4(5)6/h7H,4-5H2,1-3H3;2-3H2,1H3/q+1;
InChIKeyBBTXCKOKSVFMPJ-UHFFFAOYSA-N
MW210.72 g/mol
LogP1.24
Rot. Bonds4

About butanoyl chloride;2-hydroxyethyl(trimethyl)azanium

butanoyl chloride;2-hydroxyethyl(trimethyl)azanium (PubChem CID 87508562) has the molecular formula C9H21ClNO2+ and a molecular weight of 210.72 g/mol. Its IUPAC name is butanoyl chloride;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Namebutanoyl chloride;2-hydroxyethyl(trimethyl)azanium
PubChem CID87508562
Molecular FormulaC9H21ClNO2+
Molecular Weight210.72 g/mol
Exact Mass210.13
IUPAC Namebutanoyl chloride;2-hydroxyethyl(trimethyl)azanium
SMILESCCCC(=O)Cl.C[N+](C)(C)CCO
InChIInChI=1S/C5H14NO.C4H7ClO/c1-6(2,3)4-5-7;1-2-3-4(5)6/h7H,4-5H2,1-3H3;2-3H2,1H3/q+1;
InChIKeyBBTXCKOKSVFMPJ-UHFFFAOYSA-N
XLogP1.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.72
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butanoyl chloride;hydroiodide
CID 162309857
2-hydroxyethyl(trimethyl)azanium;methyl butanoate
CID 174782321
2-hydroxyethyl(trimethyl)azanium;methyl carbonochloridate
CID 174918348
2-hydroxyethyl(trimethyl)azanium;molecular oxygen
CID 87859014
2-cyanoacetyl chloride;2-hydroxyethyl(trimethyl)azanium
CID 88818489
hexanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 163649131
bis(2-hydroxyethyl(trimethyl)azanium);carbonate
CID 11701720
butanedioate;2-hydroxyethyl(trimethyl)azanium
CID 87766528
2-hydroxyethyl(trimethyl)azanium;hydroxylamine
CID 86628599
selanium 2-hydroxyethyl(trimethyl)azanium
CID 57348093
deuteride;tetrakis(2-hydroxyethyl(trimethyl)azanium)
CID 141334455
barium(2+);2-hydroxyethyl(trimethyl)azanium
CID 88662937

Frequently Asked Questions

What is the IUPAC name of butanoyl chloride;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of butanoyl chloride;2-hydroxyethyl(trimethyl)azanium (CID 87508562) is butanoyl chloride;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for butanoyl chloride;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for butanoyl chloride;2-hydroxyethyl(trimethyl)azanium is CCCC(=O)Cl.C[N+](C)(C)CCO.
What is the InChIKey of butanoyl chloride;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is BBTXCKOKSVFMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14NO.C4H7ClO/c1-6(2,3)4-5-7;1-2-3-4(5)6/h7H,4-5H2,1-3H3;2-3H2,1H3/q+1;.
What are the key properties of butanoyl chloride;2-hydroxyethyl(trimethyl)azanium?
butanoyl chloride;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 210.72 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyl chloride;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 87508562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).