1-ethyl-1,10-phenanthrolin-1-ium

C14H13N2+ — CID 800956

IUPAC1-ethyl-1,10-phenanthrolin-1-ium
SMILESCC[n+]1cccc2ccc3cccnc3c21
InChIInChI=1S/C14H13N2/c1-2-16-10-4-6-12-8-7-11-5-3-9-15-13(11)14(12)16/h3-10H,2H2,1H3/q+1
InChIKeyLZQWNRYBMMECOQ-UHFFFAOYSA-N
MW209.27 g/mol
LogP2.70
Rot. Bonds1

About 1-ethyl-1,10-phenanthrolin-1-ium

1-ethyl-1,10-phenanthrolin-1-ium (PubChem CID 800956) has the molecular formula C14H13N2+ and a molecular weight of 209.27 g/mol. Its IUPAC name is 1-ethyl-1,10-phenanthrolin-1-ium.

Molecular Properties

Compound Name1-ethyl-1,10-phenanthrolin-1-ium
PubChem CID800956
Molecular FormulaC14H13N2+
Molecular Weight209.27 g/mol
Exact Mass209.11
IUPAC Name1-ethyl-1,10-phenanthrolin-1-ium
SMILESCC[n+]1cccc2ccc3cccnc3c21
InChIInChI=1S/C14H13N2/c1-2-16-10-4-6-12-8-7-11-5-3-9-15-13(11)14(12)16/h3-10H,2H2,1H3/q+1
InChIKeyLZQWNRYBMMECOQ-UHFFFAOYSA-N
XLogP2.70
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1,10-phenanthrolin-1-ium?
The IUPAC name of 1-ethyl-1,10-phenanthrolin-1-ium (CID 800956) is 1-ethyl-1,10-phenanthrolin-1-ium.
What is the SMILES notation for 1-ethyl-1,10-phenanthrolin-1-ium?
The canonical SMILES for 1-ethyl-1,10-phenanthrolin-1-ium is CC[n+]1cccc2ccc3cccnc3c21.
What is the InChIKey of 1-ethyl-1,10-phenanthrolin-1-ium?
The InChIKey is LZQWNRYBMMECOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N2/c1-2-16-10-4-6-12-8-7-11-5-3-9-15-13(11)14(12)16/h3-10H,2H2,1H3/q+1.
What are the key properties of 1-ethyl-1,10-phenanthrolin-1-ium?
1-ethyl-1,10-phenanthrolin-1-ium has a molecular weight of 209.27 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,10-phenanthrolin-1-ium is sourced from PubChem (CID 800956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).