methyl 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)acetate

C18H17N2O2+ — CID 11337758

IUPACmethyl 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)acetate
SMILESCOC(=O)CN1CC[n+]2c1c1ccccc1c1ccccc12
InChIInChI=1S/C18H17N2O2/c1-22-17(21)12-19-10-11-20-16-9-5-4-7-14(16)13-6-2-3-8-15(13)18(19)20/h2-9H,10-12H2,1H3/q+1
InChIKeyVBTRSNUJCFSVOG-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.27
Rot. Bonds2

About methyl 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)acetate

methyl 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)acetate (PubChem CID 11337758) has the molecular formula C18H17N2O2+ and a molecular weight of 293.35 g/mol. Its IUPAC name is methyl 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)acetate
PubChem CID11337758
Molecular FormulaC18H17N2O2+
Molecular Weight293.35 g/mol
Exact Mass293.13
IUPAC Namemethyl 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)acetate
SMILESCOC(=O)CN1CC[n+]2c1c1ccccc1c1ccccc12
InChIInChI=1S/C18H17N2O2/c1-22-17(21)12-19-10-11-20-16-9-5-4-7-14(16)13-6-2-3-8-15(13)18(19)20/h2-9H,10-12H2,1H3/q+1
InChIKeyVBTRSNUJCFSVOG-UHFFFAOYSA-N
XLogP2.27
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)acetate?
The IUPAC name of methyl 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)acetate (CID 11337758) is methyl 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)acetate.
What is the SMILES notation for methyl 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)acetate?
The canonical SMILES for methyl 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)acetate is COC(=O)CN1CC[n+]2c1c1ccccc1c1ccccc12.
What is the InChIKey of methyl 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)acetate?
The InChIKey is VBTRSNUJCFSVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2O2/c1-22-17(21)12-19-10-11-20-16-9-5-4-7-14(16)13-6-2-3-8-15(13)18(19)20/h2-9H,10-12H2,1H3/q+1.
What are the key properties of methyl 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)acetate?
methyl 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)acetate has a molecular weight of 293.35 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)acetate is sourced from PubChem (CID 11337758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).