5,5-dimethyl-2H-azocin-1-ium bromide

C9H14BrN — CID 123361503

IUPAC5,5-dimethyl-2H-azocin-1-ium bromide
SMILESCC1(C)C=C/C=[NH+]\CC=C1.[Br-]
InChIInChI=1S/C9H13N.BrH/c1-9(2)5-3-7-10-8-4-6-9;/h3-7H,8H2,1-2H3;1H/b5-3?,6-4?,10-7-;
InChIKeyXDNXXRBRSONECY-DSAZBSFNSA-N
MW216.12 g/mol
LogP-2.71
Rot. Bonds

About 5,5-dimethyl-2H-azocin-1-ium bromide

5,5-dimethyl-2H-azocin-1-ium bromide (PubChem CID 123361503) has the molecular formula C9H14BrN and a molecular weight of 216.12 g/mol. Its IUPAC name is 5,5-dimethyl-2H-azocin-1-ium bromide.

Molecular Properties

Compound Name5,5-dimethyl-2H-azocin-1-ium bromide
PubChem CID123361503
Molecular FormulaC9H14BrN
Molecular Weight216.12 g/mol
Exact Mass215.03
IUPAC Name5,5-dimethyl-2H-azocin-1-ium bromide
SMILESCC1(C)C=C/C=[NH+]\CC=C1.[Br-]
InChIInChI=1S/C9H13N.BrH/c1-9(2)5-3-7-10-8-4-6-9;/h3-7H,8H2,1-2H3;1H/b5-3?,6-4?,10-7-;
InChIKeyXDNXXRBRSONECY-DSAZBSFNSA-N
XLogP-2.71
TPSA13.97 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.12
LogP ≤ 5-2.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2H-azocin-1-ium bromide?
The IUPAC name of 5,5-dimethyl-2H-azocin-1-ium bromide (CID 123361503) is 5,5-dimethyl-2H-azocin-1-ium bromide.
What is the SMILES notation for 5,5-dimethyl-2H-azocin-1-ium bromide?
The canonical SMILES for 5,5-dimethyl-2H-azocin-1-ium bromide is CC1(C)C=C/C=[NH+]\CC=C1.[Br-].
What is the InChIKey of 5,5-dimethyl-2H-azocin-1-ium bromide?
The InChIKey is XDNXXRBRSONECY-DSAZBSFNSA-N. The full InChI is InChI=1S/C9H13N.BrH/c1-9(2)5-3-7-10-8-4-6-9;/h3-7H,8H2,1-2H3;1H/b5-3?,6-4?,10-7-;.
What are the key properties of 5,5-dimethyl-2H-azocin-1-ium bromide?
5,5-dimethyl-2H-azocin-1-ium bromide has a molecular weight of 216.12 g/mol, XLogP of -2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2H-azocin-1-ium bromide is sourced from PubChem (CID 123361503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).