N-[(2S)-butan-2-yl]-2-isoquinolin-2-ium-2-ylacetamide

C15H19N2O+ — CID 8828731

IUPACN-[(2S)-butan-2-yl]-2-isoquinolin-2-ium-2-ylacetamide
SMILESCC[C@H](C)NC(=O)C[n+]1ccc2ccccc2c1
InChIInChI=1S/C15H18N2O/c1-3-12(2)16-15(18)11-17-9-8-13-6-4-5-7-14(13)10-17/h4-10,12H,3,11H2,1-2H3/p+1/t12-/m0/s1
InChIKeyMWKDXZRRCRBKPC-LBPRGKRZSA-O
MW243.33 g/mol
LogP2.04
Rot. Bonds4

About N-[(2S)-butan-2-yl]-2-isoquinolin-2-ium-2-ylacetamide

N-[(2S)-butan-2-yl]-2-isoquinolin-2-ium-2-ylacetamide (PubChem CID 8828731) has the molecular formula C15H19N2O+ and a molecular weight of 243.33 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-isoquinolin-2-ium-2-ylacetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-isoquinolin-2-ium-2-ylacetamide
PubChem CID8828731
Molecular FormulaC15H19N2O+
Molecular Weight243.33 g/mol
Exact Mass243.15
IUPAC NameN-[(2S)-butan-2-yl]-2-isoquinolin-2-ium-2-ylacetamide
SMILESCC[C@H](C)NC(=O)C[n+]1ccc2ccccc2c1
InChIInChI=1S/C15H18N2O/c1-3-12(2)16-15(18)11-17-9-8-13-6-4-5-7-14(13)10-17/h4-10,12H,3,11H2,1-2H3/p+1/t12-/m0/s1
InChIKeyMWKDXZRRCRBKPC-LBPRGKRZSA-O
XLogP2.04
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.04
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

2-isoquinolin-2-ium-2-yl-N-pentan-3-ylacetamide
CID 8828745
N-[(2S)-butan-2-yl]-2-(3-hydroxypyridin-1-ium-1-yl)acetamide
CID 8773444
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
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-(3-phenylpyridin-1-ium-1-yl)-N-propan-2-ylacetamide
CID 8876238
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[(2S)-pentan-2-yl]acetamide
CID 8864031
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
N-[(2R)-butan-2-yl]-2-(2-fluorophenyl)acetamide
CID 94102090
N-[(2R)-butan-2-yl]-2-quinolin-2-ylsulfanylacetamide
CID 7754818

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-isoquinolin-2-ium-2-ylacetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-isoquinolin-2-ium-2-ylacetamide (CID 8828731) is N-[(2S)-butan-2-yl]-2-isoquinolin-2-ium-2-ylacetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-isoquinolin-2-ium-2-ylacetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-isoquinolin-2-ium-2-ylacetamide is CC[C@H](C)NC(=O)C[n+]1ccc2ccccc2c1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-isoquinolin-2-ium-2-ylacetamide?
The InChIKey is MWKDXZRRCRBKPC-LBPRGKRZSA-O. The full InChI is InChI=1S/C15H18N2O/c1-3-12(2)16-15(18)11-17-9-8-13-6-4-5-7-14(13)10-17/h4-10,12H,3,11H2,1-2H3/p+1/t12-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-isoquinolin-2-ium-2-ylacetamide?
N-[(2S)-butan-2-yl]-2-isoquinolin-2-ium-2-ylacetamide has a molecular weight of 243.33 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-isoquinolin-2-ium-2-ylacetamide is sourced from PubChem (CID 8828731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).