2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride

C21H27ClN2S — CID 3040669

IUPAC2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride
SMILESCCSc1ccc2c(c1)C(CCN(C)C)=Cc1ccccc1N2C.Cl
InChIInChI=1S/C21H26N2S.ClH/c1-5-24-18-10-11-21-19(15-18)16(12-13-22(2)3)14-17-8-6-7-9-20(17)23(21)4;/h6-11,14-15H,5,12-13H2,1-4H3;1H
InChIKeyQOKFLNGYRYSXCP-UHFFFAOYSA-N
MW374.98 g/mol
LogP5.79
Rot. Bonds5

About 2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride

2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride (PubChem CID 3040669) has the molecular formula C21H27ClN2S and a molecular weight of 374.98 g/mol. Its IUPAC name is 2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride
PubChem CID3040669
Molecular FormulaC21H27ClN2S
Molecular Weight374.98 g/mol
Exact Mass374.16
IUPAC Name2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride
SMILESCCSc1ccc2c(c1)C(CCN(C)C)=Cc1ccccc1N2C.Cl
InChIInChI=1S/C21H26N2S.ClH/c1-5-24-18-10-11-21-19(15-18)16(12-13-22(2)3)14-17-8-6-7-9-20(17)23(21)4;/h6-11,14-15H,5,12-13H2,1-4H3;1H
InChIKeyQOKFLNGYRYSXCP-UHFFFAOYSA-N
XLogP5.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.98
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride?
The IUPAC name of 2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride (CID 3040669) is 2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride.
What is the SMILES notation for 2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for 2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride is CCSc1ccc2c(c1)C(CCN(C)C)=Cc1ccccc1N2C.Cl.
What is the InChIKey of 2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride?
The InChIKey is QOKFLNGYRYSXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2S.ClH/c1-5-24-18-10-11-21-19(15-18)16(12-13-22(2)3)14-17-8-6-7-9-20(17)23(21)4;/h6-11,14-15H,5,12-13H2,1-4H3;1H.
What are the key properties of 2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride?
2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride has a molecular weight of 374.98 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanyl-11-methylbenzo[b][1]benzazepin-5-yl)-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 3040669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).