2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C18H23N2O+ — CID 8876887

IUPAC2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)C[n+]2ccc3c(c2)CCCC3)c(C)n1C
InChIInChI=1S/C18H23N2O/c1-13-10-17(14(2)19(13)3)18(21)12-20-9-8-15-6-4-5-7-16(15)11-20/h8-11H,4-7,12H2,1-3H3/q+1
InChIKeyWUCCUKWPIQMCMF-UHFFFAOYSA-N
MW283.40 g/mol
LogP2.69
Rot. Bonds3

About 2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 8876887) has the molecular formula C18H23N2O+ and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID8876887
Molecular FormulaC18H23N2O+
Molecular Weight283.40 g/mol
Exact Mass283.18
IUPAC Name2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)C[n+]2ccc3c(c2)CCCC3)c(C)n1C
InChIInChI=1S/C18H23N2O/c1-13-10-17(14(2)19(13)3)18(21)12-20-9-8-15-6-4-5-7-16(15)11-20/h8-11H,4-7,12H2,1-3H3/q+1
InChIKeyWUCCUKWPIQMCMF-UHFFFAOYSA-N
XLogP2.69
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]pyridin-1-ium-3-carboxamide
CID 8831937
1-(4-chlorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone
CID 8877072
N-(5-methyl-1,2-oxazol-3-yl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8876832
2-isoquinolin-2-ium-2-yl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 8828825
2-(4-methylpyridin-1-ium-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone bromide
CID 45112218
2-methoxy-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 43799554
2-(3-methoxypiperidin-1-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 113231238
6-[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]-4H-1,4-benzoxazin-3-one
CID 8876671
2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 60650520
2-(3-methylbutan-2-ylsulfanyl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 103706205
1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827244
2-(cyclohexylamino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110653828

Frequently Asked Questions

What is the IUPAC name of 2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 8876887) is 2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)C[n+]2ccc3c(c2)CCCC3)c(C)n1C.
What is the InChIKey of 2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is WUCCUKWPIQMCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N2O/c1-13-10-17(14(2)19(13)3)18(21)12-20-9-8-15-6-4-5-7-16(15)11-20/h8-11H,4-7,12H2,1-3H3/q+1.
What are the key properties of 2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 283.40 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 8876887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).