(3-amino-4-oxohept-5-enyl)-trimethylazanium

C10H21N2O+ — CID 173346717

IUPAC(3-amino-4-oxohept-5-enyl)-trimethylazanium
SMILESCC=CC(=O)C(N)CC[N+](C)(C)C
InChIInChI=1S/C10H21N2O/c1-5-6-10(13)9(11)7-8-12(2,3)4/h5-6,9H,7-8,11H2,1-4H3/q+1
InChIKeyVFINBPOQLDWOPD-UHFFFAOYSA-N
MW185.29 g/mol
LogP0.56
Rot. Bonds5

About (3-amino-4-oxohept-5-enyl)-trimethylazanium

(3-amino-4-oxohept-5-enyl)-trimethylazanium (PubChem CID 173346717) has the molecular formula C10H21N2O+ and a molecular weight of 185.29 g/mol. Its IUPAC name is (3-amino-4-oxohept-5-enyl)-trimethylazanium.

Molecular Properties

Compound Name(3-amino-4-oxohept-5-enyl)-trimethylazanium
PubChem CID173346717
Molecular FormulaC10H21N2O+
Molecular Weight185.29 g/mol
Exact Mass185.16
IUPAC Name(3-amino-4-oxohept-5-enyl)-trimethylazanium
SMILESCC=CC(=O)C(N)CC[N+](C)(C)C
InChIInChI=1S/C10H21N2O/c1-5-6-10(13)9(11)7-8-12(2,3)4/h5-6,9H,7-8,11H2,1-4H3/q+1
InChIKeyVFINBPOQLDWOPD-UHFFFAOYSA-N
XLogP0.56
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 50.56
H-Bond Donors ≤ 51
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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Related Compounds

[(5S)-5-amino-5-carboxypentyl]-trimethylazanium;hydrochloride
CID 174771032
but-2-enoyl-dimethyl-propylazanium
CID 88686695
trimethyl-(3-oxo-2-phosphonooxyhex-4-enyl)azanium
CID 160796745
2-amino-4-ethylidenehept-5-enoic acid
CID 123282783
2-aminopropanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 155059662
2-amino-4-[[(E)-but-2-enoyl]amino]butanoic acid
CID 129218580
(2-hydroxy-4-oxohept-5-enyl)-trimethylazanium chloride
CID 173117652
2-[4-amino-7-oxo-7-[2-(trimethylazaniumyl)ethoxy]heptanoyl]oxyethyl-trimethylazanium
CID 89422124
(2S)-2-amino-3-hydroxypropanoate;2-hydroxyethyl(trimethyl)azanium
CID 87276262
2-(2-amino-4-carboxybutanoyl)oxyethyl-trimethylazanium chloride
CID 3028000
2-aminopropanoic acid;2-hydroxyethyl(trimethyl)azanium;chloride
CID 175376086
1-aminoethanol;(E)-but-2-enoic acid
CID 87299473

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-oxohept-5-enyl)-trimethylazanium?
The IUPAC name of (3-amino-4-oxohept-5-enyl)-trimethylazanium (CID 173346717) is (3-amino-4-oxohept-5-enyl)-trimethylazanium.
What is the SMILES notation for (3-amino-4-oxohept-5-enyl)-trimethylazanium?
The canonical SMILES for (3-amino-4-oxohept-5-enyl)-trimethylazanium is CC=CC(=O)C(N)CC[N+](C)(C)C.
What is the InChIKey of (3-amino-4-oxohept-5-enyl)-trimethylazanium?
The InChIKey is VFINBPOQLDWOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N2O/c1-5-6-10(13)9(11)7-8-12(2,3)4/h5-6,9H,7-8,11H2,1-4H3/q+1.
What are the key properties of (3-amino-4-oxohept-5-enyl)-trimethylazanium?
(3-amino-4-oxohept-5-enyl)-trimethylazanium has a molecular weight of 185.29 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-oxohept-5-enyl)-trimethylazanium is sourced from PubChem (CID 173346717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).