2-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylethanamine;oxalic acid

C19H21NO4S2 — CID 3067723

IUPAC2-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylethanamine;oxalic acid
SMILESCN(C)CCC1Sc2ccccc2Sc2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C17H19NS2.C2H2O4/c1-18(2)12-11-15-13-7-3-4-8-14(13)19-16-9-5-6-10-17(16)20-15;3-1(4)2(5)6/h3-10,15H,11-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIYXJGJYCILUFFZ-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.09
Rot. Bonds3

About 2-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylethanamine;oxalic acid

2-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylethanamine;oxalic acid (PubChem CID 3067723) has the molecular formula C19H21NO4S2 and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylethanamine;oxalic acid.

Molecular Properties

Compound Name2-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylethanamine;oxalic acid
PubChem CID3067723
Molecular FormulaC19H21NO4S2
Molecular Weight391.51 g/mol
Exact Mass391.09
IUPAC Name2-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylethanamine;oxalic acid
SMILESCN(C)CCC1Sc2ccccc2Sc2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C17H19NS2.C2H2O4/c1-18(2)12-11-15-13-7-3-4-8-14(13)19-16-9-5-6-10-17(16)20-15;3-1(4)2(5)6/h3-10,15H,11-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyIYXJGJYCILUFFZ-UHFFFAOYSA-N
XLogP4.09
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylethanamine;oxalic acid?
The IUPAC name of 2-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylethanamine;oxalic acid (CID 3067723) is 2-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylethanamine;oxalic acid.
What is the SMILES notation for 2-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylethanamine;oxalic acid?
The canonical SMILES for 2-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylethanamine;oxalic acid is CN(C)CCC1Sc2ccccc2Sc2ccccc21.O=C(O)C(=O)O.
What is the InChIKey of 2-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylethanamine;oxalic acid?
The InChIKey is IYXJGJYCILUFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NS2.C2H2O4/c1-18(2)12-11-15-13-7-3-4-8-14(13)19-16-9-5-6-10-17(16)20-15;3-1(4)2(5)6/h3-10,15H,11-12H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 2-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylethanamine;oxalic acid?
2-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylethanamine;oxalic acid has a molecular weight of 391.51 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylethanamine;oxalic acid is sourced from PubChem (CID 3067723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).