trimethyl-[3-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide

C21H28IN3O — CID 3050066

IUPACtrimethyl-[3-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide
SMILESC[N+](C)(C)CCCN1CCN(c2ccccc2)c2ccccc2C1=O.[I-]
InChIInChI=1S/C21H28N3O.HI/c1-24(2,3)17-9-14-22-15-16-23(18-10-5-4-6-11-18)20-13-8-7-12-19(20)21(22)25;/h4-8,10-13H,9,14-17H2,1-3H3;1H/q+1;/p-1
InChIKeyDBXGCGKOCWBWIR-UHFFFAOYSA-M
MW465.38 g/mol
LogP0.38
Rot. Bonds5

About trimethyl-[3-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide

trimethyl-[3-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide (PubChem CID 3050066) has the molecular formula C21H28IN3O and a molecular weight of 465.38 g/mol. Its IUPAC name is trimethyl-[3-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[3-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide
PubChem CID3050066
Molecular FormulaC21H28IN3O
Molecular Weight465.38 g/mol
Exact Mass465.13
IUPAC Nametrimethyl-[3-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide
SMILESC[N+](C)(C)CCCN1CCN(c2ccccc2)c2ccccc2C1=O.[I-]
InChIInChI=1S/C21H28N3O.HI/c1-24(2,3)17-9-14-22-15-16-23(18-10-5-4-6-11-18)20-13-8-7-12-19(20)21(22)25;/h4-8,10-13H,9,14-17H2,1-3H3;1H/q+1;/p-1
InChIKeyDBXGCGKOCWBWIR-UHFFFAOYSA-M
XLogP0.38
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

Dibenzepin
CID 9419
Dibenzepin Hydrochloride
CID 443945
2-Quinolinecarbonitrile, 1,2-dihydro-1-benzoyl-
CID 26219
3-Benzyl-4-methyl-1,3-dihydro-1,4-benzodiazepine-2,5-dione
CID 15649435
Bibn 140
CID 10030021
Clobenzepam
CID 14396
U 17660
CID 26008
5,10-Dihydro-11H-dibenzo(b,e)(1,4)diazepin-11-one
CID 201327
2-amino-N-(1-phenylethyl)benzamide
CID 2797236
4-methyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
CID 3725575
Cyclopeptine
CID 179574
1-benzyl-1,3,4,5-tetrahydro-2H-1-benzazepin-2-one
CID 1479828

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide?
The IUPAC name of trimethyl-[3-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide (CID 3050066) is trimethyl-[3-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide.
What is the SMILES notation for trimethyl-[3-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide?
The canonical SMILES for trimethyl-[3-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide is C[N+](C)(C)CCCN1CCN(c2ccccc2)c2ccccc2C1=O.[I-].
What is the InChIKey of trimethyl-[3-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide?
The InChIKey is DBXGCGKOCWBWIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28N3O.HI/c1-24(2,3)17-9-14-22-15-16-23(18-10-5-4-6-11-18)20-13-8-7-12-19(20)21(22)25;/h4-8,10-13H,9,14-17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[3-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide?
trimethyl-[3-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide has a molecular weight of 465.38 g/mol, XLogP of 0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide is sourced from PubChem (CID 3050066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).