1-propyl-1,10-phenanthrolin-1-ium

C15H15N2+ — CID 800959

IUPAC1-propyl-1,10-phenanthrolin-1-ium
SMILESCCC[n+]1cccc2ccc3cccnc3c21
InChIInChI=1S/C15H15N2/c1-2-10-17-11-4-6-13-8-7-12-5-3-9-16-14(12)15(13)17/h3-9,11H,2,10H2,1H3/q+1
InChIKeyZWWPGCVBBFZJCL-UHFFFAOYSA-N
MW223.30 g/mol
LogP3.09
Rot. Bonds2

About 1-propyl-1,10-phenanthrolin-1-ium

1-propyl-1,10-phenanthrolin-1-ium (PubChem CID 800959) has the molecular formula C15H15N2+ and a molecular weight of 223.30 g/mol. Its IUPAC name is 1-propyl-1,10-phenanthrolin-1-ium.

Molecular Properties

Compound Name1-propyl-1,10-phenanthrolin-1-ium
PubChem CID800959
Molecular FormulaC15H15N2+
Molecular Weight223.30 g/mol
Exact Mass223.12
IUPAC Name1-propyl-1,10-phenanthrolin-1-ium
SMILESCCC[n+]1cccc2ccc3cccnc3c21
InChIInChI=1S/C15H15N2/c1-2-10-17-11-4-6-13-8-7-12-5-3-9-16-14(12)15(13)17/h3-9,11H,2,10H2,1H3/q+1
InChIKeyZWWPGCVBBFZJCL-UHFFFAOYSA-N
XLogP3.09
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 53.09
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-propyl-1,10-phenanthrolin-1-ium?
The IUPAC name of 1-propyl-1,10-phenanthrolin-1-ium (CID 800959) is 1-propyl-1,10-phenanthrolin-1-ium.
What is the SMILES notation for 1-propyl-1,10-phenanthrolin-1-ium?
The canonical SMILES for 1-propyl-1,10-phenanthrolin-1-ium is CCC[n+]1cccc2ccc3cccnc3c21.
What is the InChIKey of 1-propyl-1,10-phenanthrolin-1-ium?
The InChIKey is ZWWPGCVBBFZJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N2/c1-2-10-17-11-4-6-13-8-7-12-5-3-9-16-14(12)15(13)17/h3-9,11H,2,10H2,1H3/q+1.
What are the key properties of 1-propyl-1,10-phenanthrolin-1-ium?
1-propyl-1,10-phenanthrolin-1-ium has a molecular weight of 223.30 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-1,10-phenanthrolin-1-ium is sourced from PubChem (CID 800959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).