3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid

C20H23NO5S — CID 12930960

IUPAC3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid
SMILESCN(C)CCCC1Sc2ccccc2Oc2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C18H21NOS.C2H2O4/c1-19(2)13-7-12-17-14-8-3-4-9-15(14)20-16-10-5-6-11-18(16)21-17;3-1(4)2(5)6/h3-6,8-11,17H,7,12-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUKHVIJHVCLILCS-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.12
Rot. Bonds4

About 3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid

3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid (PubChem CID 12930960) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid
PubChem CID12930960
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid
SMILESCN(C)CCCC1Sc2ccccc2Oc2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C18H21NOS.C2H2O4/c1-19(2)13-7-12-17-14-8-3-4-9-15(14)20-16-10-5-6-11-18(16)21-17;3-1(4)2(5)6/h3-6,8-11,17H,7,12-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUKHVIJHVCLILCS-UHFFFAOYSA-N
XLogP4.12
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid?
The IUPAC name of 3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid (CID 12930960) is 3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid.
What is the SMILES notation for 3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid?
The canonical SMILES for 3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid is CN(C)CCCC1Sc2ccccc2Oc2ccccc21.O=C(O)C(=O)O.
What is the InChIKey of 3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid?
The InChIKey is UKHVIJHVCLILCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS.C2H2O4/c1-19(2)13-7-12-17-14-8-3-4-9-15(14)20-16-10-5-6-11-18(16)21-17;3-1(4)2(5)6/h3-6,8-11,17H,7,12-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid?
3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid has a molecular weight of 389.47 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid is sourced from PubChem (CID 12930960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).