1-(3-chlorothiophen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide

C12H16BrClN4OS — CID 2767321

IUPAC1-(3-chlorothiophen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide
SMILESO=C(C[N+]12CN3CN(CN(C3)C1)C2)c1sccc1Cl.[Br-]
InChIInChI=1S/C12H16ClN4OS.BrH/c13-10-1-2-19-12(10)11(18)3-17-7-14-4-15(8-17)6-16(5-14)9-17;/h1-2H,3-9H2;1H/q+1;/p-1
InChIKeyUGIUCLHBIHOVPF-UHFFFAOYSA-M
MW379.71 g/mol
LogP-1.90
Rot. Bonds3

About 1-(3-chlorothiophen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide

1-(3-chlorothiophen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide (PubChem CID 2767321) has the molecular formula C12H16BrClN4OS and a molecular weight of 379.71 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide
PubChem CID2767321
Molecular FormulaC12H16BrClN4OS
Molecular Weight379.71 g/mol
Exact Mass377.99
IUPAC Name1-(3-chlorothiophen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide
SMILESO=C(C[N+]12CN3CN(CN(C3)C1)C2)c1sccc1Cl.[Br-]
InChIInChI=1S/C12H16ClN4OS.BrH/c13-10-1-2-19-12(10)11(18)3-17-7-14-4-15(8-17)6-16(5-14)9-17;/h1-2H,3-9H2;1H/q+1;/p-1
InChIKeyUGIUCLHBIHOVPF-UHFFFAOYSA-M
XLogP-1.90
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.71
LogP ≤ 5-1.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide (CID 2767321) is 1-(3-chlorothiophen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide is O=C(C[N+]12CN3CN(CN(C3)C1)C2)c1sccc1Cl.[Br-].
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide?
The InChIKey is UGIUCLHBIHOVPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16ClN4OS.BrH/c13-10-1-2-19-12(10)11(18)3-17-7-14-4-15(8-17)6-16(5-14)9-17;/h1-2H,3-9H2;1H/q+1;/p-1.
What are the key properties of 1-(3-chlorothiophen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide?
1-(3-chlorothiophen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide has a molecular weight of 379.71 g/mol, XLogP of -1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)-2-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-yl)ethanone bromide is sourced from PubChem (CID 2767321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).