1-(2-bromoethyl)-1,7-phenanthrolin-1-ium

C14H12BrN2+ — CID 102246001

IUPAC1-(2-bromoethyl)-1,7-phenanthrolin-1-ium
SMILESBrCC[n+]1cccc2ccc3ncccc3c21
InChIInChI=1S/C14H12BrN2/c15-7-10-17-9-2-3-11-5-6-13-12(14(11)17)4-1-8-16-13/h1-6,8-9H,7,10H2/q+1
InChIKeyWRAGIOKICPHVMG-UHFFFAOYSA-N
MW288.17 g/mol
LogP3.07
Rot. Bonds2

About 1-(2-bromoethyl)-1,7-phenanthrolin-1-ium

1-(2-bromoethyl)-1,7-phenanthrolin-1-ium (PubChem CID 102246001) has the molecular formula C14H12BrN2+ and a molecular weight of 288.17 g/mol. Its IUPAC name is 1-(2-bromoethyl)-1,7-phenanthrolin-1-ium.

Molecular Properties

Compound Name1-(2-bromoethyl)-1,7-phenanthrolin-1-ium
PubChem CID102246001
Molecular FormulaC14H12BrN2+
Molecular Weight288.17 g/mol
Exact Mass287.02
IUPAC Name1-(2-bromoethyl)-1,7-phenanthrolin-1-ium
SMILESBrCC[n+]1cccc2ccc3ncccc3c21
InChIInChI=1S/C14H12BrN2/c15-7-10-17-9-2-3-11-5-6-13-12(14(11)17)4-1-8-16-13/h1-6,8-9H,7,10H2/q+1
InChIKeyWRAGIOKICPHVMG-UHFFFAOYSA-N
XLogP3.07
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

benzo[f]quinoline;iodomethane
CID 21121996
13,23-diazahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19(24),20,22,25-tridecaene
CID 175483832
1,7-phenanthroline;vanadium
CID 174318955
1,7-phenanthroline;dihydrochloride
CID 174688507
2-(bromomethyl)-1,7-phenanthroline
CID 67733291
methanol;1,7-phenanthroline
CID 174496893
1,10-dimethylpyrido[2,3-f]quinoxaline-1,10-diium
CID 156662553
[3-[[7-[(3-boronophenyl)methyl]-4,7-phenanthroline-4,7-diium-4-yl]methyl]phenyl]boronic acid;[3-(bromomethyl)phenyl]boronic acid;methane;[3-(4,7-phenanthrolin-4-ium-4-ylmethyl)phenyl]boronic acid;bromide
CID 157293667
6-(2-bromoethyl)quinoline
CID 68811984
10-butylbenzo[f]quinoline
CID 15873192
13-oxa-22-azahexacyclo[15.8.0.02,11.03,8.012,16.018,23]pentacosa-1,3,5,7,9,11,14,16,18(23),19,21,24-dodecaene
CID 175465437
5-(9-bromononoxy)quinoline
CID 103044601

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-1,7-phenanthrolin-1-ium?
The IUPAC name of 1-(2-bromoethyl)-1,7-phenanthrolin-1-ium (CID 102246001) is 1-(2-bromoethyl)-1,7-phenanthrolin-1-ium.
What is the SMILES notation for 1-(2-bromoethyl)-1,7-phenanthrolin-1-ium?
The canonical SMILES for 1-(2-bromoethyl)-1,7-phenanthrolin-1-ium is BrCC[n+]1cccc2ccc3ncccc3c21.
What is the InChIKey of 1-(2-bromoethyl)-1,7-phenanthrolin-1-ium?
The InChIKey is WRAGIOKICPHVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN2/c15-7-10-17-9-2-3-11-5-6-13-12(14(11)17)4-1-8-16-13/h1-6,8-9H,7,10H2/q+1.
What are the key properties of 1-(2-bromoethyl)-1,7-phenanthrolin-1-ium?
1-(2-bromoethyl)-1,7-phenanthrolin-1-ium has a molecular weight of 288.17 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-1,7-phenanthrolin-1-ium is sourced from PubChem (CID 102246001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).