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

C21H28IN3O — CID 3050068

IUPACtrimethyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide
SMILESCC(C[N+](C)(C)C)N1CCN(c2ccccc2)c2ccccc2C1=O.[I-]
InChIInChI=1S/C21H28N3O.HI/c1-17(16-24(2,3)4)22-14-15-23(18-10-6-5-7-11-18)20-13-9-8-12-19(20)21(22)25;/h5-13,17H,14-16H2,1-4H3;1H/q+1;/p-1
InChIKeyHAKUNDSSVPQMEQ-UHFFFAOYSA-M
MW465.38 g/mol
LogP0.38
Rot. Bonds4

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

trimethyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide (PubChem CID 3050068) has the molecular formula C21H28IN3O and a molecular weight of 465.38 g/mol. Its IUPAC name is trimethyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide
PubChem CID3050068
Molecular FormulaC21H28IN3O
Molecular Weight465.38 g/mol
Exact Mass465.13
IUPAC Nametrimethyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide
SMILESCC(C[N+](C)(C)C)N1CCN(c2ccccc2)c2ccccc2C1=O.[I-]
InChIInChI=1S/C21H28N3O.HI/c1-17(16-24(2,3)4)22-14-15-23(18-10-6-5-7-11-18)20-13-9-8-12-19(20)21(22)25;/h5-13,17H,14-16H2,1-4H3;1H/q+1;/p-1
InChIKeyHAKUNDSSVPQMEQ-UHFFFAOYSA-M
XLogP0.38
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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
Benzoylbenzyl fentanyl
CID 10044685
Bibn 140
CID 10030021
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-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide?
The IUPAC name of trimethyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide (CID 3050068) is trimethyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide.
What is the SMILES notation for trimethyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide?
The canonical SMILES for trimethyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide is CC(C[N+](C)(C)C)N1CCN(c2ccccc2)c2ccccc2C1=O.[I-].
What is the InChIKey of trimethyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide?
The InChIKey is HAKUNDSSVPQMEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28N3O.HI/c1-17(16-24(2,3)4)22-14-15-23(18-10-6-5-7-11-18)20-13-9-8-12-19(20)21(22)25;/h5-13,17H,14-16H2,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide?
trimethyl-[2-(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, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(5-oxo-1-phenyl-2,3-dihydro-1,4-benzodiazepin-4-yl)propyl]azanium iodide is sourced from PubChem (CID 3050068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).