1-(3H-benzimidazol-5-yl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide

C22H17BrN4 — CID 57332145

IUPAC1-(3H-benzimidazol-5-yl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide
SMILES[Br-].c1ccc2c(c1)c1[n+](c3ccccc23)CCN1c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H17N4.BrH/c1-2-7-18-16(5-1)17-6-3-4-8-21(17)26-12-11-25(22(18)26)15-9-10-19-20(13-15)24-14-23-19;/h1-10,13-14H,11-12H2,(H,23,24);1H/q+1;/p-1
InChIKeyZDPCYXHSQDOQFL-UHFFFAOYSA-M
MW417.31 g/mol
LogP1.31
Rot. Bonds1

About 1-(3H-benzimidazol-5-yl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide

1-(3H-benzimidazol-5-yl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide (PubChem CID 57332145) has the molecular formula C22H17BrN4 and a molecular weight of 417.31 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide
PubChem CID57332145
Molecular FormulaC22H17BrN4
Molecular Weight417.31 g/mol
Exact Mass416.06
IUPAC Name1-(3H-benzimidazol-5-yl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide
SMILES[Br-].c1ccc2c(c1)c1[n+](c3ccccc23)CCN1c1ccc2nc[nH]c2c1
InChIInChI=1S/C22H17N4.BrH/c1-2-7-18-16(5-1)17-6-3-4-8-21(17)26-12-11-25(22(18)26)15-9-10-19-20(13-15)24-14-23-19;/h1-10,13-14H,11-12H2,(H,23,24);1H/q+1;/p-1
InChIKeyZDPCYXHSQDOQFL-UHFFFAOYSA-M
XLogP1.31
TPSA35.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 51.31
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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Related Compounds

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1H-benzimidazole;zinc
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(4R)-1-(3H-benzimidazol-5-yl)-4-phenylazetidin-2-one
CID 138503619
1-(3H-benzimidazol-5-yl)diazinan-3-one
CID 154416908
[1-(3H-benzimidazol-5-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677060
6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole
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(4S)-3-(3H-benzimidazol-5-yl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 51029940
3-(3H-benzimidazol-5-yl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 67036550

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide (CID 57332145) is 1-(3H-benzimidazol-5-yl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide is [Br-].c1ccc2c(c1)c1[n+](c3ccccc23)CCN1c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide?
The InChIKey is ZDPCYXHSQDOQFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H17N4.BrH/c1-2-7-18-16(5-1)17-6-3-4-8-21(17)26-12-11-25(22(18)26)15-9-10-19-20(13-15)24-14-23-19;/h1-10,13-14H,11-12H2,(H,23,24);1H/q+1;/p-1.
What are the key properties of 1-(3H-benzimidazol-5-yl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide?
1-(3H-benzimidazol-5-yl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide has a molecular weight of 417.31 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-2,3-dihydroimidazo[1,2-f]phenanthridin-4-ium bromide is sourced from PubChem (CID 57332145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).