[3-(but-2-enoylamino)-2-hydroxypropyl]-trimethylazanium

C10H21N2O2+ — CID 57067152

IUPAC[3-(but-2-enoylamino)-2-hydroxypropyl]-trimethylazanium
SMILESCC=CC(=O)NCC(O)C[N+](C)(C)C
InChIInChI=1S/C10H20N2O2/c1-5-6-10(14)11-7-9(13)8-12(2,3)4/h5-6,9,13H,7-8H2,1-4H3/p+1
InChIKeyAUKQDXCOPBIACP-UHFFFAOYSA-O
MW201.29 g/mol
LogP-0.25
Rot. Bonds5

About [3-(but-2-enoylamino)-2-hydroxypropyl]-trimethylazanium

[3-(but-2-enoylamino)-2-hydroxypropyl]-trimethylazanium (PubChem CID 57067152) has the molecular formula C10H21N2O2+ and a molecular weight of 201.29 g/mol. Its IUPAC name is [3-(but-2-enoylamino)-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-(but-2-enoylamino)-2-hydroxypropyl]-trimethylazanium
PubChem CID57067152
Molecular FormulaC10H21N2O2+
Molecular Weight201.29 g/mol
Exact Mass201.16
IUPAC Name[3-(but-2-enoylamino)-2-hydroxypropyl]-trimethylazanium
SMILESCC=CC(=O)NCC(O)C[N+](C)(C)C
InChIInChI=1S/C10H20N2O2/c1-5-6-10(14)11-7-9(13)8-12(2,3)4/h5-6,9,13H,7-8H2,1-4H3/p+1
InChIKeyAUKQDXCOPBIACP-UHFFFAOYSA-O
XLogP-0.25
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(but-2-enoylamino)-2-hydroxypropyl]-trimethylazanium?
The IUPAC name of [3-(but-2-enoylamino)-2-hydroxypropyl]-trimethylazanium (CID 57067152) is [3-(but-2-enoylamino)-2-hydroxypropyl]-trimethylazanium.
What is the SMILES notation for [3-(but-2-enoylamino)-2-hydroxypropyl]-trimethylazanium?
The canonical SMILES for [3-(but-2-enoylamino)-2-hydroxypropyl]-trimethylazanium is CC=CC(=O)NCC(O)C[N+](C)(C)C.
What is the InChIKey of [3-(but-2-enoylamino)-2-hydroxypropyl]-trimethylazanium?
The InChIKey is AUKQDXCOPBIACP-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H20N2O2/c1-5-6-10(14)11-7-9(13)8-12(2,3)4/h5-6,9,13H,7-8H2,1-4H3/p+1.
What are the key properties of [3-(but-2-enoylamino)-2-hydroxypropyl]-trimethylazanium?
[3-(but-2-enoylamino)-2-hydroxypropyl]-trimethylazanium has a molecular weight of 201.29 g/mol, XLogP of -0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(but-2-enoylamino)-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 57067152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).