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

C20H23NO4S2 — CID 3067725

IUPAC3-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid
SMILESCN(C)CCCC1Sc2ccccc2Sc2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C18H21NS2.C2H2O4/c1-19(2)13-7-12-16-14-8-3-4-9-15(14)20-17-10-5-6-11-18(17)21-16;3-1(4)2(5)6/h3-6,8-11,16H,7,12-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNHSGUJVGSKQLLR-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.48
Rot. Bonds4

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

3-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid (PubChem CID 3067725) has the molecular formula C20H23NO4S2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 3-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid.

Molecular Properties

Compound Name3-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid
PubChem CID3067725
Molecular FormulaC20H23NO4S2
Molecular Weight405.54 g/mol
Exact Mass405.11
IUPAC Name3-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid
SMILESCN(C)CCCC1Sc2ccccc2Sc2ccccc21.O=C(O)C(=O)O
InChIInChI=1S/C18H21NS2.C2H2O4/c1-19(2)13-7-12-16-14-8-3-4-9-15(14)20-17-10-5-6-11-18(17)21-16;3-1(4)2(5)6/h3-6,8-11,16H,7,12-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyNHSGUJVGSKQLLR-UHFFFAOYSA-N
XLogP4.48
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.48
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 3-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid?
The IUPAC name of 3-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid (CID 3067725) is 3-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid.
What is the SMILES notation for 3-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid?
The canonical SMILES for 3-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid is CN(C)CCCC1Sc2ccccc2Sc2ccccc21.O=C(O)C(=O)O.
What is the InChIKey of 3-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid?
The InChIKey is NHSGUJVGSKQLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS2.C2H2O4/c1-19(2)13-7-12-16-14-8-3-4-9-15(14)20-17-10-5-6-11-18(17)21-16;3-1(4)2(5)6/h3-6,8-11,16H,7,12-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid?
3-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid has a molecular weight of 405.54 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6H-benzo[c][1,5]benzodithiepin-6-yl)-N,N-dimethylpropan-1-amine;oxalic acid is sourced from PubChem (CID 3067725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).