1-butan-2-ylbenzo[h]quinolin-1-ium bromide

C17H18BrN — CID 69330181

IUPAC1-butan-2-ylbenzo[h]quinolin-1-ium bromide
SMILESCCC(C)[n+]1cccc2ccc3ccccc3c21.[Br-]
InChIInChI=1S/C17H18N.BrH/c1-3-13(2)18-12-6-8-15-11-10-14-7-4-5-9-16(14)17(15)18;/h4-13H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyXJVGBNXRFAKCKI-UHFFFAOYSA-M
MW316.24 g/mol
LogP1.26
Rot. Bonds2

About 1-butan-2-ylbenzo[h]quinolin-1-ium bromide

1-butan-2-ylbenzo[h]quinolin-1-ium bromide (PubChem CID 69330181) has the molecular formula C17H18BrN and a molecular weight of 316.24 g/mol. Its IUPAC name is 1-butan-2-ylbenzo[h]quinolin-1-ium bromide.

Molecular Properties

Compound Name1-butan-2-ylbenzo[h]quinolin-1-ium bromide
PubChem CID69330181
Molecular FormulaC17H18BrN
Molecular Weight316.24 g/mol
Exact Mass315.06
IUPAC Name1-butan-2-ylbenzo[h]quinolin-1-ium bromide
SMILESCCC(C)[n+]1cccc2ccc3ccccc3c21.[Br-]
InChIInChI=1S/C17H18N.BrH/c1-3-13(2)18-12-6-8-15-11-10-14-7-4-5-9-16(14)17(15)18;/h4-13H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyXJVGBNXRFAKCKI-UHFFFAOYSA-M
XLogP1.26
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-butan-2-ylbenzo[h]quinolin-1-ium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylbenzo[h]quinolin-1-ium bromide?
The IUPAC name of 1-butan-2-ylbenzo[h]quinolin-1-ium bromide (CID 69330181) is 1-butan-2-ylbenzo[h]quinolin-1-ium bromide.
What is the SMILES notation for 1-butan-2-ylbenzo[h]quinolin-1-ium bromide?
The canonical SMILES for 1-butan-2-ylbenzo[h]quinolin-1-ium bromide is CCC(C)[n+]1cccc2ccc3ccccc3c21.[Br-].
What is the InChIKey of 1-butan-2-ylbenzo[h]quinolin-1-ium bromide?
The InChIKey is XJVGBNXRFAKCKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18N.BrH/c1-3-13(2)18-12-6-8-15-11-10-14-7-4-5-9-16(14)17(15)18;/h4-13H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-butan-2-ylbenzo[h]quinolin-1-ium bromide?
1-butan-2-ylbenzo[h]quinolin-1-ium bromide has a molecular weight of 316.24 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylbenzo[h]quinolin-1-ium bromide is sourced from PubChem (CID 69330181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).