[4-(ethylamino)-2-hydroxy-4-oxobutyl]-trimethylazanium

C9H21N2O2+ — CID 167554750

IUPAC[4-(ethylamino)-2-hydroxy-4-oxobutyl]-trimethylazanium
SMILESCCNC(=O)CC(O)C[N+](C)(C)C
InChIInChI=1S/C9H20N2O2/c1-5-10-9(13)6-8(12)7-11(2,3)4/h8,12H,5-7H2,1-4H3/p+1
InChIKeyCWDXRHXPRDPVRB-UHFFFAOYSA-O
MW189.28 g/mol
LogP-0.42
Rot. Bonds5

About [4-(ethylamino)-2-hydroxy-4-oxobutyl]-trimethylazanium

[4-(ethylamino)-2-hydroxy-4-oxobutyl]-trimethylazanium (PubChem CID 167554750) has the molecular formula C9H21N2O2+ and a molecular weight of 189.28 g/mol. Its IUPAC name is [4-(ethylamino)-2-hydroxy-4-oxobutyl]-trimethylazanium.

Molecular Properties

Compound Name[4-(ethylamino)-2-hydroxy-4-oxobutyl]-trimethylazanium
PubChem CID167554750
Molecular FormulaC9H21N2O2+
Molecular Weight189.28 g/mol
Exact Mass189.16
IUPAC Name[4-(ethylamino)-2-hydroxy-4-oxobutyl]-trimethylazanium
SMILESCCNC(=O)CC(O)C[N+](C)(C)C
InChIInChI=1S/C9H20N2O2/c1-5-10-9(13)6-8(12)7-11(2,3)4/h8,12H,5-7H2,1-4H3/p+1
InChIKeyCWDXRHXPRDPVRB-UHFFFAOYSA-O
XLogP-0.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(ethylamino)-2-hydroxy-4-oxobutyl]-trimethylazanium?
The IUPAC name of [4-(ethylamino)-2-hydroxy-4-oxobutyl]-trimethylazanium (CID 167554750) is [4-(ethylamino)-2-hydroxy-4-oxobutyl]-trimethylazanium.
What is the SMILES notation for [4-(ethylamino)-2-hydroxy-4-oxobutyl]-trimethylazanium?
The canonical SMILES for [4-(ethylamino)-2-hydroxy-4-oxobutyl]-trimethylazanium is CCNC(=O)CC(O)C[N+](C)(C)C.
What is the InChIKey of [4-(ethylamino)-2-hydroxy-4-oxobutyl]-trimethylazanium?
The InChIKey is CWDXRHXPRDPVRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H20N2O2/c1-5-10-9(13)6-8(12)7-11(2,3)4/h8,12H,5-7H2,1-4H3/p+1.
What are the key properties of [4-(ethylamino)-2-hydroxy-4-oxobutyl]-trimethylazanium?
[4-(ethylamino)-2-hydroxy-4-oxobutyl]-trimethylazanium has a molecular weight of 189.28 g/mol, XLogP of -0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(ethylamino)-2-hydroxy-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 167554750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).