hydron;trimethyl(3-oxopent-4-enyl)azanium;hydrochloride

C8H18ClNO+2 — CID 175196322

IUPAChydron;trimethyl(3-oxopent-4-enyl)azanium;hydrochloride
SMILESC=CC(=O)CC[N+](C)(C)C.Cl.[H+]
InChIInChI=1S/C8H16NO.ClH/c1-5-8(10)6-7-9(2,3)4;/h5H,1,6-7H2,2-4H3;1H/q+1;/p+1
InChIKeyICKIMNNCJKMGAT-UHFFFAOYSA-O
MW179.69 g/mol
LogP1.37
Rot. Bonds4

About hydron;trimethyl(3-oxopent-4-enyl)azanium;hydrochloride

hydron;trimethyl(3-oxopent-4-enyl)azanium;hydrochloride (PubChem CID 175196322) has the molecular formula C8H18ClNO+2 and a molecular weight of 179.69 g/mol. Its IUPAC name is hydron;trimethyl(3-oxopent-4-enyl)azanium;hydrochloride.

Molecular Properties

Compound Namehydron;trimethyl(3-oxopent-4-enyl)azanium;hydrochloride
PubChem CID175196322
Molecular FormulaC8H18ClNO+2
Molecular Weight179.69 g/mol
Exact Mass179.11
IUPAC Namehydron;trimethyl(3-oxopent-4-enyl)azanium;hydrochloride
SMILESC=CC(=O)CC[N+](C)(C)C.Cl.[H+]
InChIInChI=1S/C8H16NO.ClH/c1-5-8(10)6-7-9(2,3)4;/h5H,1,6-7H2,2-4H3;1H/q+1;/p+1
InChIKeyICKIMNNCJKMGAT-UHFFFAOYSA-O
XLogP1.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.69
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

3-[dimethyl(3-oxopent-4-enyl)azaniumyl]propyl-dimethyl-(3-oxopent-4-enyl)azanium
CID 160766198
dodecyl-dimethyl-(4-oxohex-5-enyl)azanium bromide
CID 172773713
[dimethyl(3-oxopent-4-enyl)azaniumyl]methyl hydrogen phosphate
CID 172840022
octadecan-1-amine;trimethyl(5-oxohept-6-enyl)azanium;trimethyl(5-oxohexacosyl)azanium;dichloride
CID 161309442
prop-2-enoate;bis(trimethyl(propyl)azanium);chloride
CID 161434994
trimethyl(3-oxobutyl)azanium;hydrobromide
CID 126960673
2-aminoethyl-dimethyl-(2-oxobut-3-enyl)azanium
CID 151991635
tritriacont-1-en-3-one
CID 153436316
3-oxopent-4-enyl formate
CID 21299965
nonadec-1-en-3-one
CID 3326465
azane;trimethyl-(5-methyl-4-oxohex-5-enyl)azanium;chloride;hydrochloride
CID 175413934
trimethyl-(5-methyl-3,4-dioxohex-5-enyl)azanium
CID 19367479

Frequently Asked Questions

What is the IUPAC name of hydron;trimethyl(3-oxopent-4-enyl)azanium;hydrochloride?
The IUPAC name of hydron;trimethyl(3-oxopent-4-enyl)azanium;hydrochloride (CID 175196322) is hydron;trimethyl(3-oxopent-4-enyl)azanium;hydrochloride.
What is the SMILES notation for hydron;trimethyl(3-oxopent-4-enyl)azanium;hydrochloride?
The canonical SMILES for hydron;trimethyl(3-oxopent-4-enyl)azanium;hydrochloride is C=CC(=O)CC[N+](C)(C)C.Cl.[H+].
What is the InChIKey of hydron;trimethyl(3-oxopent-4-enyl)azanium;hydrochloride?
The InChIKey is ICKIMNNCJKMGAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H16NO.ClH/c1-5-8(10)6-7-9(2,3)4;/h5H,1,6-7H2,2-4H3;1H/q+1;/p+1.
What are the key properties of hydron;trimethyl(3-oxopent-4-enyl)azanium;hydrochloride?
hydron;trimethyl(3-oxopent-4-enyl)azanium;hydrochloride has a molecular weight of 179.69 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;trimethyl(3-oxopent-4-enyl)azanium;hydrochloride is sourced from PubChem (CID 175196322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).