(3-amino-3-oxopropyl)-[(4-ethenylphenyl)methyl]-diethylazanium chloride

C16H25ClN2O — CID 18793272

IUPAC(3-amino-3-oxopropyl)-[(4-ethenylphenyl)methyl]-diethylazanium chloride
SMILESC=Cc1ccc(C[N+](CC)(CC)CCC(N)=O)cc1.[Cl-]
InChIInChI=1S/C16H24N2O.ClH/c1-4-14-7-9-15(10-8-14)13-18(5-2,6-3)12-11-16(17)19;/h4,7-10H,1,5-6,11-13H2,2-3H3,(H-,17,19);1H
InChIKeyXOCGIYVMJGVXQV-UHFFFAOYSA-N
MW296.84 g/mol
LogP-0.43
Rot. Bonds8

About (3-amino-3-oxopropyl)-[(4-ethenylphenyl)methyl]-diethylazanium chloride

(3-amino-3-oxopropyl)-[(4-ethenylphenyl)methyl]-diethylazanium chloride (PubChem CID 18793272) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is (3-amino-3-oxopropyl)-[(4-ethenylphenyl)methyl]-diethylazanium chloride.

Molecular Properties

Compound Name(3-amino-3-oxopropyl)-[(4-ethenylphenyl)methyl]-diethylazanium chloride
PubChem CID18793272
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name(3-amino-3-oxopropyl)-[(4-ethenylphenyl)methyl]-diethylazanium chloride
SMILESC=Cc1ccc(C[N+](CC)(CC)CCC(N)=O)cc1.[Cl-]
InChIInChI=1S/C16H24N2O.ClH/c1-4-14-7-9-15(10-8-14)13-18(5-2,6-3)12-11-16(17)19;/h4,7-10H,1,5-6,11-13H2,2-3H3,(H-,17,19);1H
InChIKeyXOCGIYVMJGVXQV-UHFFFAOYSA-N
XLogP-0.43
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-ethenylphenyl)methyl-triethylazanium bromide
CID 11437971
(4-ethenylphenyl)methyl-diethyl-octadecylazanium
CID 176773546
benzyl(triethyl)azanium;prop-2-enamide;chloride
CID 87304948
tris(3-aminopropyl)-[(4-ethenylphenyl)methyl]azanium
CID 87628846
benzyl(triethyl)azanium;prop-2-enamide;bromide
CID 88664409
(4-ethenylphenyl)methyl-tris[2-(2-methoxyethoxy)ethyl]azanium
CID 86640937
1,4-bis(ethenyl)benzene;urea
CID 18766675
1-(4-ethenylphenyl)propan-2-one
CID 70398942
(4-ethenylphenyl)methyl-dimethyl-propylazanium bromide
CID 139678038
1-(4-ethenylphenyl)pentan-3-one
CID 20804902
1-[(4-ethenylphenyl)methyl]-1-methylurea
CID 91376596
[4-[[diethyl(prop-2-enyl)azaniumyl]methyl]phenyl]methyl-diethyl-prop-2-enylazanium bromide
CID 54610948

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxopropyl)-[(4-ethenylphenyl)methyl]-diethylazanium chloride?
The IUPAC name of (3-amino-3-oxopropyl)-[(4-ethenylphenyl)methyl]-diethylazanium chloride (CID 18793272) is (3-amino-3-oxopropyl)-[(4-ethenylphenyl)methyl]-diethylazanium chloride.
What is the SMILES notation for (3-amino-3-oxopropyl)-[(4-ethenylphenyl)methyl]-diethylazanium chloride?
The canonical SMILES for (3-amino-3-oxopropyl)-[(4-ethenylphenyl)methyl]-diethylazanium chloride is C=Cc1ccc(C[N+](CC)(CC)CCC(N)=O)cc1.[Cl-].
What is the InChIKey of (3-amino-3-oxopropyl)-[(4-ethenylphenyl)methyl]-diethylazanium chloride?
The InChIKey is XOCGIYVMJGVXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O.ClH/c1-4-14-7-9-15(10-8-14)13-18(5-2,6-3)12-11-16(17)19;/h4,7-10H,1,5-6,11-13H2,2-3H3,(H-,17,19);1H.
What are the key properties of (3-amino-3-oxopropyl)-[(4-ethenylphenyl)methyl]-diethylazanium chloride?
(3-amino-3-oxopropyl)-[(4-ethenylphenyl)methyl]-diethylazanium chloride has a molecular weight of 296.84 g/mol, XLogP of -0.43, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl)-[(4-ethenylphenyl)methyl]-diethylazanium chloride is sourced from PubChem (CID 18793272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).