2-(3,11-dimethyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride

C19H24ClN3O — CID 14404

IUPAC2-(3,11-dimethyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride
SMILESCc1ccc2c(c1)N(CC[NH+](C)C)C(=O)c1ccccc1N2C.[Cl-]
InChIInChI=1S/C19H23N3O.ClH/c1-14-9-10-17-18(13-14)22(12-11-20(2)3)19(23)15-7-5-6-8-16(15)21(17)4;/h5-10,13H,11-12H2,1-4H3;1H
InChIKeyZPSFYMHWJALEIJ-UHFFFAOYSA-N
MW345.87 g/mol
LogP-1.13
Rot. Bonds3

About 2-(3,11-dimethyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride

2-(3,11-dimethyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride (PubChem CID 14404) has the molecular formula C19H24ClN3O and a molecular weight of 345.87 g/mol. Its IUPAC name is 2-(3,11-dimethyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride.

Molecular Properties

Compound Name2-(3,11-dimethyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride
PubChem CID14404
Molecular FormulaC19H24ClN3O
Molecular Weight345.87 g/mol
Exact Mass345.16
IUPAC Name2-(3,11-dimethyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride
SMILESCc1ccc2c(c1)N(CC[NH+](C)C)C(=O)c1ccccc1N2C.[Cl-]
InChIInChI=1S/C19H23N3O.ClH/c1-14-9-10-17-18(13-14)22(12-11-20(2)3)19(23)15-7-5-6-8-16(15)21(17)4;/h5-10,13H,11-12H2,1-4H3;1H
InChIKeyZPSFYMHWJALEIJ-UHFFFAOYSA-N
XLogP-1.13
TPSA27.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,11-dimethyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride?
The IUPAC name of 2-(3,11-dimethyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride (CID 14404) is 2-(3,11-dimethyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride.
What is the SMILES notation for 2-(3,11-dimethyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride?
The canonical SMILES for 2-(3,11-dimethyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride is Cc1ccc2c(c1)N(CC[NH+](C)C)C(=O)c1ccccc1N2C.[Cl-].
What is the InChIKey of 2-(3,11-dimethyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride?
The InChIKey is ZPSFYMHWJALEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O.ClH/c1-14-9-10-17-18(13-14)22(12-11-20(2)3)19(23)15-7-5-6-8-16(15)21(17)4;/h5-10,13H,11-12H2,1-4H3;1H.
What are the key properties of 2-(3,11-dimethyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride?
2-(3,11-dimethyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride has a molecular weight of 345.87 g/mol, XLogP of -1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,11-dimethyl-6-oxobenzo[b][1,4]benzodiazepin-5-yl)ethyl-dimethylazanium chloride is sourced from PubChem (CID 14404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).