2-isoquinolin-2-ium-2-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C21H21N2O+ — CID 8828622

IUPAC2-isoquinolin-2-ium-2-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESO=C(C[n+]1ccc2ccccc2c1)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C21H20N2O/c24-21(15-23-13-12-16-6-1-2-8-18(16)14-23)22-20-11-5-9-17-7-3-4-10-19(17)20/h1-4,6-8,10,12-14,20H,5,9,11,15H2/p+1/t20-/m0/s1
InChIKeyZSUSUTMXQKZGHT-FQEVSTJZSA-O
MW317.41 g/mol
LogP3.32
Rot. Bonds3

About 2-isoquinolin-2-ium-2-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-isoquinolin-2-ium-2-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 8828622) has the molecular formula C21H21N2O+ and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-isoquinolin-2-ium-2-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

Compound Name2-isoquinolin-2-ium-2-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
PubChem CID8828622
Molecular FormulaC21H21N2O+
Molecular Weight317.41 g/mol
Exact Mass317.16
IUPAC Name2-isoquinolin-2-ium-2-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
SMILESO=C(C[n+]1ccc2ccccc2c1)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C21H20N2O/c24-21(15-23-13-12-16-6-1-2-8-18(16)14-23)22-20-11-5-9-17-7-3-4-10-19(17)20/h1-4,6-8,10,12-14,20H,5,9,11,15H2/p+1/t20-/m0/s1
InChIKeyZSUSUTMXQKZGHT-FQEVSTJZSA-O
XLogP3.32
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.32
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

3-bromo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 69220088
2-(5-ethyl-2-methylpyridin-1-ium-1-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 8861097
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl fluoride
CID 90147743
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] naphthalene-2-carboxylate
CID 16521508
2-(1-oxidopyridin-1-ium-2-yl)sulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 75403884
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-naphthalen-2-yloxyacetate
CID 4611696
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]naphthalene-2-carboxamide
CID 7688440
2-(2-fluorophenyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2406192
3-methylsulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 51456009
N-cyclopropyl-2-[methyl-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]amino]acetamide
CID 9053146
5-bromo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide
CID 103601650
2-(1-hydroxycyclopentyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 111430151

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-2-ium-2-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The IUPAC name of 2-isoquinolin-2-ium-2-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 8828622) is 2-isoquinolin-2-ium-2-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.
What is the SMILES notation for 2-isoquinolin-2-ium-2-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The canonical SMILES for 2-isoquinolin-2-ium-2-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is O=C(C[n+]1ccc2ccccc2c1)N[C@H]1CCCc2ccccc21.
What is the InChIKey of 2-isoquinolin-2-ium-2-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
The InChIKey is ZSUSUTMXQKZGHT-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H20N2O/c24-21(15-23-13-12-16-6-1-2-8-18(16)14-23)22-20-11-5-9-17-7-3-4-10-19(17)20/h1-4,6-8,10,12-14,20H,5,9,11,15H2/p+1/t20-/m0/s1.
What are the key properties of 2-isoquinolin-2-ium-2-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?
2-isoquinolin-2-ium-2-yl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 317.41 g/mol, XLogP of 3.32, 3 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-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 8828622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).