(3-amino-4-oxohex-5-en-3-yl)-triethylazanium

C12H25N2O+ — CID 157154934

IUPAC(3-amino-4-oxohex-5-en-3-yl)-triethylazanium
SMILESC=CC(=O)C(N)(CC)[N+](CC)(CC)CC
InChIInChI=1S/C12H25N2O/c1-6-11(15)12(13,7-2)14(8-3,9-4)10-5/h6H,1,7-10,13H2,2-5H3/q+1
InChIKeyALRSYEBHOCBLKX-UHFFFAOYSA-N
MW213.34 g/mol
LogP1.68
Rot. Bonds7

About (3-amino-4-oxohex-5-en-3-yl)-triethylazanium

(3-amino-4-oxohex-5-en-3-yl)-triethylazanium (PubChem CID 157154934) has the molecular formula C12H25N2O+ and a molecular weight of 213.34 g/mol. Its IUPAC name is (3-amino-4-oxohex-5-en-3-yl)-triethylazanium.

Molecular Properties

Compound Name(3-amino-4-oxohex-5-en-3-yl)-triethylazanium
PubChem CID157154934
Molecular FormulaC12H25N2O+
Molecular Weight213.34 g/mol
Exact Mass213.20
IUPAC Name(3-amino-4-oxohex-5-en-3-yl)-triethylazanium
SMILESC=CC(=O)C(N)(CC)[N+](CC)(CC)CC
InChIInChI=1S/C12H25N2O/c1-6-11(15)12(13,7-2)14(8-3,9-4)10-5/h6H,1,7-10,13H2,2-5H3/q+1
InChIKeyALRSYEBHOCBLKX-UHFFFAOYSA-N
XLogP1.68
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxy-4-oxohex-5-en-3-yl)-trimethylazanium
CID 87773733
2-ethyl-2-[ethyl(dimethyl)azaniumyl]-3-oxopent-4-enoate
CID 87453418
diethyl(dimethyl)azanium;prop-2-enamide
CID 19752026
prop-2-enamide;tetraethylazanium
CID 160757497
triethyl(2-prop-2-enoyloxypropan-2-yl)azanium chloride
CID 161382669
ethyl prop-2-enoate;ethyl(trimethyl)azanium
CID 175893941
4-(diethylamino)-4-ethylhex-1-en-3-one
CID 79061518
4-amino-4-methylpentadec-1-en-3-one
CID 168863815
diethyl-methyl-(2-methyl-1-prop-2-enoyloxypropan-2-yl)azanium
CID 156790116
triethyl(3-prop-2-enoyloxyhexan-3-yl)azanium bromide
CID 175252818
(2-amino-2-ethylbutyl) prop-2-enoate
CID 57112910
(1-amino-1-carboxybut-3-enyl)-trimethylazanium
CID 87196062

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-oxohex-5-en-3-yl)-triethylazanium?
The IUPAC name of (3-amino-4-oxohex-5-en-3-yl)-triethylazanium (CID 157154934) is (3-amino-4-oxohex-5-en-3-yl)-triethylazanium.
What is the SMILES notation for (3-amino-4-oxohex-5-en-3-yl)-triethylazanium?
The canonical SMILES for (3-amino-4-oxohex-5-en-3-yl)-triethylazanium is C=CC(=O)C(N)(CC)[N+](CC)(CC)CC.
What is the InChIKey of (3-amino-4-oxohex-5-en-3-yl)-triethylazanium?
The InChIKey is ALRSYEBHOCBLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N2O/c1-6-11(15)12(13,7-2)14(8-3,9-4)10-5/h6H,1,7-10,13H2,2-5H3/q+1.
What are the key properties of (3-amino-4-oxohex-5-en-3-yl)-triethylazanium?
(3-amino-4-oxohex-5-en-3-yl)-triethylazanium has a molecular weight of 213.34 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-oxohex-5-en-3-yl)-triethylazanium is sourced from PubChem (CID 157154934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).