5-(2-ethylhexoxy)phenanthridin-5-ium

C21H26NO+ — CID 59705430

IUPAC5-(2-ethylhexoxy)phenanthridin-5-ium
SMILESCCCCC(CC)CO[n+]1cc2ccccc2c2ccccc21
InChIInChI=1S/C21H26NO/c1-3-5-10-17(4-2)16-23-22-15-18-11-6-7-12-19(18)20-13-8-9-14-21(20)22/h6-9,11-15,17H,3-5,10,16H2,1-2H3/q+1
InChIKeyYPBGGFQOKGRTHJ-UHFFFAOYSA-N
MW308.44 g/mol
LogP4.93
Rot. Bonds7

About 5-(2-ethylhexoxy)phenanthridin-5-ium

5-(2-ethylhexoxy)phenanthridin-5-ium (PubChem CID 59705430) has the molecular formula C21H26NO+ and a molecular weight of 308.44 g/mol. Its IUPAC name is 5-(2-ethylhexoxy)phenanthridin-5-ium.

Molecular Properties

Compound Name5-(2-ethylhexoxy)phenanthridin-5-ium
PubChem CID59705430
Molecular FormulaC21H26NO+
Molecular Weight308.44 g/mol
Exact Mass308.20
IUPAC Name5-(2-ethylhexoxy)phenanthridin-5-ium
SMILESCCCCC(CC)CO[n+]1cc2ccccc2c2ccccc21
InChIInChI=1S/C21H26NO/c1-3-5-10-17(4-2)16-23-22-15-18-11-6-7-12-19(18)20-13-8-9-14-21(20)22/h6-9,11-15,17H,3-5,10,16H2,1-2H3/q+1
InChIKeyYPBGGFQOKGRTHJ-UHFFFAOYSA-N
XLogP4.93
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 54.93
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 5-(2-ethylhexoxy)phenanthridin-5-ium?
The IUPAC name of 5-(2-ethylhexoxy)phenanthridin-5-ium (CID 59705430) is 5-(2-ethylhexoxy)phenanthridin-5-ium.
What is the SMILES notation for 5-(2-ethylhexoxy)phenanthridin-5-ium?
The canonical SMILES for 5-(2-ethylhexoxy)phenanthridin-5-ium is CCCCC(CC)CO[n+]1cc2ccccc2c2ccccc21.
What is the InChIKey of 5-(2-ethylhexoxy)phenanthridin-5-ium?
The InChIKey is YPBGGFQOKGRTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26NO/c1-3-5-10-17(4-2)16-23-22-15-18-11-6-7-12-19(18)20-13-8-9-14-21(20)22/h6-9,11-15,17H,3-5,10,16H2,1-2H3/q+1.
What are the key properties of 5-(2-ethylhexoxy)phenanthridin-5-ium?
5-(2-ethylhexoxy)phenanthridin-5-ium has a molecular weight of 308.44 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylhexoxy)phenanthridin-5-ium is sourced from PubChem (CID 59705430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).