1-[(4-methoxyphenyl)methyl]-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide

C23H21BrN2O — CID 11327629

IUPAC1-[(4-methoxyphenyl)methyl]-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide
SMILESCOc1ccc(CN2CC[n+]3c2c2ccccc2c2ccccc23)cc1.[Br-]
InChIInChI=1S/C23H21N2O.BrH/c1-26-18-12-10-17(11-13-18)16-24-14-15-25-22-9-5-4-7-20(22)19-6-2-3-8-21(19)23(24)25;/h2-13H,14-16H2,1H3;1H/q+1;/p-1
InChIKeyVJMAYVWRDWGONL-UHFFFAOYSA-M
MW421.34 g/mol
LogP1.31
Rot. Bonds3

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

1-[(4-methoxyphenyl)methyl]-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide (PubChem CID 11327629) has the molecular formula C23H21BrN2O and a molecular weight of 421.34 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide
PubChem CID11327629
Molecular FormulaC23H21BrN2O
Molecular Weight421.34 g/mol
Exact Mass420.08
IUPAC Name1-[(4-methoxyphenyl)methyl]-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide
SMILESCOc1ccc(CN2CC[n+]3c2c2ccccc2c2ccccc23)cc1.[Br-]
InChIInChI=1S/C23H21N2O.BrH/c1-26-18-12-10-17(11-13-18)16-24-14-15-25-22-9-5-4-7-20(22)19-6-2-3-8-21(19)23(24)25;/h2-13H,14-16H2,1H3;1H/q+1;/p-1
InChIKeyVJMAYVWRDWGONL-UHFFFAOYSA-M
XLogP1.31
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 51.31
H-Bond Donors ≤ 50
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 1-[(4-methoxyphenyl)methyl]-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide (CID 11327629) is 1-[(4-methoxyphenyl)methyl]-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide is COc1ccc(CN2CC[n+]3c2c2ccccc2c2ccccc23)cc1.[Br-].
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide?
The InChIKey is VJMAYVWRDWGONL-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21N2O.BrH/c1-26-18-12-10-17(11-13-18)16-24-14-15-25-22-9-5-4-7-20(22)19-6-2-3-8-21(19)23(24)25;/h2-13H,14-16H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide?
1-[(4-methoxyphenyl)methyl]-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide has a molecular weight of 421.34 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide is sourced from PubChem (CID 11327629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).