3-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-1-yl)propyl-dimethylazanium dichloride

C19H23BrCl2N4O — CID 20538

IUPAC3-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-1-yl)propyl-dimethylazanium dichloride
SMILESC[NH+](C)CCCN1C(=O)C[NH+]=C(c2ccccn2)c2cc(Br)ccc21.[Cl-].[Cl-]
InChIInChI=1S/C19H21BrN4O.2ClH/c1-23(2)10-5-11-24-17-8-7-14(20)12-15(17)19(22-13-18(24)25)16-6-3-4-9-21-16;;/h3-4,6-9,12H,5,10-11,13H2,1-2H3;2*1H
InChIKeyGPMIKQCOOHXHDK-UHFFFAOYSA-N
MW474.23 g/mol
LogP-6.35
Rot. Bonds5

About 3-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-1-yl)propyl-dimethylazanium dichloride

3-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-1-yl)propyl-dimethylazanium dichloride (PubChem CID 20538) has the molecular formula C19H23BrCl2N4O and a molecular weight of 474.23 g/mol. Its IUPAC name is 3-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-1-yl)propyl-dimethylazanium dichloride.

Molecular Properties

Compound Name3-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-1-yl)propyl-dimethylazanium dichloride
PubChem CID20538
Molecular FormulaC19H23BrCl2N4O
Molecular Weight474.23 g/mol
Exact Mass472.04
IUPAC Name3-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-1-yl)propyl-dimethylazanium dichloride
SMILESC[NH+](C)CCCN1C(=O)C[NH+]=C(c2ccccn2)c2cc(Br)ccc21.[Cl-].[Cl-]
InChIInChI=1S/C19H21BrN4O.2ClH/c1-23(2)10-5-11-24-17-8-7-14(20)12-15(17)19(22-13-18(24)25)16-6-3-4-9-21-16;;/h3-4,6-9,12H,5,10-11,13H2,1-2H3;2*1H
InChIKeyGPMIKQCOOHXHDK-UHFFFAOYSA-N
XLogP-6.35
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.23
LogP ≤ 5-6.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-1-yl)propyl-dimethylazanium dichloride?
The IUPAC name of 3-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-1-yl)propyl-dimethylazanium dichloride (CID 20538) is 3-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-1-yl)propyl-dimethylazanium dichloride.
What is the SMILES notation for 3-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-1-yl)propyl-dimethylazanium dichloride?
The canonical SMILES for 3-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-1-yl)propyl-dimethylazanium dichloride is C[NH+](C)CCCN1C(=O)C[NH+]=C(c2ccccn2)c2cc(Br)ccc21.[Cl-].[Cl-].
What is the InChIKey of 3-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-1-yl)propyl-dimethylazanium dichloride?
The InChIKey is GPMIKQCOOHXHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O.2ClH/c1-23(2)10-5-11-24-17-8-7-14(20)12-15(17)19(22-13-18(24)25)16-6-3-4-9-21-16;;/h3-4,6-9,12H,5,10-11,13H2,1-2H3;2*1H.
What are the key properties of 3-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-1-yl)propyl-dimethylazanium dichloride?
3-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-1-yl)propyl-dimethylazanium dichloride has a molecular weight of 474.23 g/mol, XLogP of -6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-2-oxo-5-pyridin-2-yl-3H-1,4-benzodiazepin-4-ium-1-yl)propyl-dimethylazanium dichloride is sourced from PubChem (CID 20538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).