3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;methanesulfonic acid

C21H30N2O3S — CID 3045275

IUPAC3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;methanesulfonic acid
SMILESCC(CN(C)C)CN1c2ccccc2CCc2ccccc21.CS(=O)(=O)O
InChIInChI=1S/C20H26N2.CH4O3S/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22;1-5(2,3)4/h4-11,16H,12-15H2,1-3H3;1H3,(H,2,3,4)
InChIKeyKPPOZKAGJSXVND-UHFFFAOYSA-N
MW390.55 g/mol
LogP3.62
Rot. Bonds4

About 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;methanesulfonic acid

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;methanesulfonic acid (PubChem CID 3045275) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;methanesulfonic acid.

Molecular Properties

Compound Name3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;methanesulfonic acid
PubChem CID3045275
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;methanesulfonic acid
SMILESCC(CN(C)C)CN1c2ccccc2CCc2ccccc21.CS(=O)(=O)O
InChIInChI=1S/C20H26N2.CH4O3S/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22;1-5(2,3)4/h4-11,16H,12-15H2,1-3H3;1H3,(H,2,3,4)
InChIKeyKPPOZKAGJSXVND-UHFFFAOYSA-N
XLogP3.62
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;methanesulfonic acid?
The IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;methanesulfonic acid (CID 3045275) is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;methanesulfonic acid.
What is the SMILES notation for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;methanesulfonic acid?
The canonical SMILES for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;methanesulfonic acid is CC(CN(C)C)CN1c2ccccc2CCc2ccccc21.CS(=O)(=O)O.
What is the InChIKey of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;methanesulfonic acid?
The InChIKey is KPPOZKAGJSXVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2.CH4O3S/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22;1-5(2,3)4/h4-11,16H,12-15H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;methanesulfonic acid?
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;methanesulfonic acid has a molecular weight of 390.55 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N,2-trimethylpropan-1-amine;methanesulfonic acid is sourced from PubChem (CID 3045275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).