2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)propan-1-ol bromide

C18H19BrN2O — CID 67188849

IUPAC2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)propan-1-ol bromide
SMILESCC(CO)N1CC[n+]2c1c1ccccc1c1ccccc12.[Br-]
InChIInChI=1S/C18H19N2O.BrH/c1-13(12-21)19-10-11-20-17-9-5-4-7-15(17)14-6-2-3-8-16(14)18(19)20;/h2-9,13,21H,10-12H2,1H3;1H/q+1;/p-1
InChIKeyITRJRZUKUNZEMO-UHFFFAOYSA-M
MW359.27 g/mol
LogP-0.51
Rot. Bonds2

About 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)propan-1-ol bromide

2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)propan-1-ol bromide (PubChem CID 67188849) has the molecular formula C18H19BrN2O and a molecular weight of 359.27 g/mol. Its IUPAC name is 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)propan-1-ol bromide.

Molecular Properties

Compound Name2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)propan-1-ol bromide
PubChem CID67188849
Molecular FormulaC18H19BrN2O
Molecular Weight359.27 g/mol
Exact Mass358.07
IUPAC Name2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)propan-1-ol bromide
SMILESCC(CO)N1CC[n+]2c1c1ccccc1c1ccccc12.[Br-]
InChIInChI=1S/C18H19N2O.BrH/c1-13(12-21)19-10-11-20-17-9-5-4-7-15(17)14-6-2-3-8-16(14)18(19)20;/h2-9,13,21H,10-12H2,1H3;1H/q+1;/p-1
InChIKeyITRJRZUKUNZEMO-UHFFFAOYSA-M
XLogP-0.51
TPSA27.35 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)propan-1-ol bromide?
The IUPAC name of 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)propan-1-ol bromide (CID 67188849) is 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)propan-1-ol bromide.
What is the SMILES notation for 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)propan-1-ol bromide?
The canonical SMILES for 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)propan-1-ol bromide is CC(CO)N1CC[n+]2c1c1ccccc1c1ccccc12.[Br-].
What is the InChIKey of 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)propan-1-ol bromide?
The InChIKey is ITRJRZUKUNZEMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19N2O.BrH/c1-13(12-21)19-10-11-20-17-9-5-4-7-15(17)14-6-2-3-8-16(14)18(19)20;/h2-9,13,21H,10-12H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)propan-1-ol bromide?
2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)propan-1-ol bromide has a molecular weight of 359.27 g/mol, XLogP of -0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium-1-yl)propan-1-ol bromide is sourced from PubChem (CID 67188849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).