2-isoquinolin-2-ium-2-yl-N-pentan-3-ylacetamide

C16H21N2O+ — CID 8828745

IUPAC2-isoquinolin-2-ium-2-yl-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)C[n+]1ccc2ccccc2c1
InChIInChI=1S/C16H20N2O/c1-3-15(4-2)17-16(19)12-18-10-9-13-7-5-6-8-14(13)11-18/h5-11,15H,3-4,12H2,1-2H3/p+1
InChIKeyHKIKRXCEMKTYNS-UHFFFAOYSA-O
MW257.36 g/mol
LogP2.43
Rot. Bonds5

About 2-isoquinolin-2-ium-2-yl-N-pentan-3-ylacetamide

2-isoquinolin-2-ium-2-yl-N-pentan-3-ylacetamide (PubChem CID 8828745) has the molecular formula C16H21N2O+ and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-isoquinolin-2-ium-2-yl-N-pentan-3-ylacetamide.

Molecular Properties

Compound Name2-isoquinolin-2-ium-2-yl-N-pentan-3-ylacetamide
PubChem CID8828745
Molecular FormulaC16H21N2O+
Molecular Weight257.36 g/mol
Exact Mass257.16
IUPAC Name2-isoquinolin-2-ium-2-yl-N-pentan-3-ylacetamide
SMILESCCC(CC)NC(=O)C[n+]1ccc2ccccc2c1
InChIInChI=1S/C16H20N2O/c1-3-15(4-2)17-16(19)12-18-10-9-13-7-5-6-8-14(13)11-18/h5-11,15H,3-4,12H2,1-2H3/p+1
InChIKeyHKIKRXCEMKTYNS-UHFFFAOYSA-O
XLogP2.43
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-butan-2-yl]-2-isoquinolin-2-ium-2-ylacetamide
CID 8828731
N-[4-[(2R)-butan-2-yl]phenyl]-2-isoquinolin-2-ium-2-ylacetamide
CID 8829312
2-isoquinolin-2-ium-2-yl-N-(4-methoxyphenyl)acetamide
CID 8829241
2-naphthalen-2-yloxy-N-pentan-3-ylacetamide
CID 24951700
ethyl 4-[(2-isoquinolin-2-ium-2-ylacetyl)amino]benzoate
CID 8829333
2-isoquinolin-2-ium-2-yl-N-(2-methoxyphenyl)acetamide;hydrochloride
CID 126958746
2-isoquinolin-2-ium-2-yl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4130643
2-isoquinolin-2-ium-2-yl-N-(2-phenoxyphenyl)acetamide
CID 8829232
2-(3-phenylpyridin-1-ium-1-yl)-N-propan-2-ylacetamide
CID 8876238
N-(5-chloro-2-nitrophenyl)-2-isoquinolin-2-ium-2-ylacetamide
CID 8828624
2-isoquinolin-2-ium-2-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 8828622
2-(2-iodoprop-2-enyl)isoquinolin-2-ium bromide
CID 53309481

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-2-ium-2-yl-N-pentan-3-ylacetamide?
The IUPAC name of 2-isoquinolin-2-ium-2-yl-N-pentan-3-ylacetamide (CID 8828745) is 2-isoquinolin-2-ium-2-yl-N-pentan-3-ylacetamide.
What is the SMILES notation for 2-isoquinolin-2-ium-2-yl-N-pentan-3-ylacetamide?
The canonical SMILES for 2-isoquinolin-2-ium-2-yl-N-pentan-3-ylacetamide is CCC(CC)NC(=O)C[n+]1ccc2ccccc2c1.
What is the InChIKey of 2-isoquinolin-2-ium-2-yl-N-pentan-3-ylacetamide?
The InChIKey is HKIKRXCEMKTYNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20N2O/c1-3-15(4-2)17-16(19)12-18-10-9-13-7-5-6-8-14(13)11-18/h5-11,15H,3-4,12H2,1-2H3/p+1.
What are the key properties of 2-isoquinolin-2-ium-2-yl-N-pentan-3-ylacetamide?
2-isoquinolin-2-ium-2-yl-N-pentan-3-ylacetamide has a molecular weight of 257.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-2-ium-2-yl-N-pentan-3-ylacetamide is sourced from PubChem (CID 8828745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).