1-(5-bromothiophen-2-yl)-2-isoquinolin-2-ium-2-ylethanone bromide

C15H11Br2NOS — CID 139234275

IUPAC1-(5-bromothiophen-2-yl)-2-isoquinolin-2-ium-2-ylethanone bromide
SMILESO=C(C[n+]1ccc2ccccc2c1)c1ccc(Br)s1.[Br-]
InChIInChI=1S/C15H11BrNOS.BrH/c16-15-6-5-14(19-15)13(18)10-17-8-7-11-3-1-2-4-12(11)9-17;/h1-9H,10H2;1H/q+1;/p-1
InChIKeyLGYXELSPMFKPBV-UHFFFAOYSA-M
MW413.13 g/mol
LogP0.84
Rot. Bonds3

About 1-(5-bromothiophen-2-yl)-2-isoquinolin-2-ium-2-ylethanone bromide

1-(5-bromothiophen-2-yl)-2-isoquinolin-2-ium-2-ylethanone bromide (PubChem CID 139234275) has the molecular formula C15H11Br2NOS and a molecular weight of 413.13 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-isoquinolin-2-ium-2-ylethanone bromide.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-isoquinolin-2-ium-2-ylethanone bromide
PubChem CID139234275
Molecular FormulaC15H11Br2NOS
Molecular Weight413.13 g/mol
Exact Mass410.89
IUPAC Name1-(5-bromothiophen-2-yl)-2-isoquinolin-2-ium-2-ylethanone bromide
SMILESO=C(C[n+]1ccc2ccccc2c1)c1ccc(Br)s1.[Br-]
InChIInChI=1S/C15H11BrNOS.BrH/c16-15-6-5-14(19-15)13(18)10-17-8-7-11-3-1-2-4-12(11)9-17;/h1-9H,10H2;1H/q+1;/p-1
InChIKeyLGYXELSPMFKPBV-UHFFFAOYSA-M
XLogP0.84
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.13
LogP ≤ 50.84
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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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-isoquinolin-2-ium-2-ylethanone bromide?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-isoquinolin-2-ium-2-ylethanone bromide (CID 139234275) is 1-(5-bromothiophen-2-yl)-2-isoquinolin-2-ium-2-ylethanone bromide.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-isoquinolin-2-ium-2-ylethanone bromide?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-isoquinolin-2-ium-2-ylethanone bromide is O=C(C[n+]1ccc2ccccc2c1)c1ccc(Br)s1.[Br-].
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-isoquinolin-2-ium-2-ylethanone bromide?
The InChIKey is LGYXELSPMFKPBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H11BrNOS.BrH/c16-15-6-5-14(19-15)13(18)10-17-8-7-11-3-1-2-4-12(11)9-17;/h1-9H,10H2;1H/q+1;/p-1.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-isoquinolin-2-ium-2-ylethanone bromide?
1-(5-bromothiophen-2-yl)-2-isoquinolin-2-ium-2-ylethanone bromide has a molecular weight of 413.13 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-isoquinolin-2-ium-2-ylethanone bromide is sourced from PubChem (CID 139234275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).