5-(1,3-dithian-2-yl)-N,N-dimethylpent-2-yn-1-amine;oxalic acid

C13H21NO4S2 — CID 14652288

IUPAC5-(1,3-dithian-2-yl)-N,N-dimethylpent-2-yn-1-amine;oxalic acid
SMILESCN(C)CC#CCCC1SCCCS1.O=C(O)C(=O)O
InChIInChI=1S/C11H19NS2.C2H2O4/c1-12(2)8-5-3-4-7-11-13-9-6-10-14-11;3-1(4)2(5)6/h11H,4,6-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXTTULTBPDRJQKL-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.68
Rot. Bonds3

About 5-(1,3-dithian-2-yl)-N,N-dimethylpent-2-yn-1-amine;oxalic acid

5-(1,3-dithian-2-yl)-N,N-dimethylpent-2-yn-1-amine;oxalic acid (PubChem CID 14652288) has the molecular formula C13H21NO4S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 5-(1,3-dithian-2-yl)-N,N-dimethylpent-2-yn-1-amine;oxalic acid.

Molecular Properties

Compound Name5-(1,3-dithian-2-yl)-N,N-dimethylpent-2-yn-1-amine;oxalic acid
PubChem CID14652288
Molecular FormulaC13H21NO4S2
Molecular Weight319.45 g/mol
Exact Mass319.09
IUPAC Name5-(1,3-dithian-2-yl)-N,N-dimethylpent-2-yn-1-amine;oxalic acid
SMILESCN(C)CC#CCCC1SCCCS1.O=C(O)C(=O)O
InChIInChI=1S/C11H19NS2.C2H2O4/c1-12(2)8-5-3-4-7-11-13-9-6-10-14-11;3-1(4)2(5)6/h11H,4,6-10H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyXTTULTBPDRJQKL-UHFFFAOYSA-N
XLogP1.68
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dithian-2-yl)-N,N-dimethylpent-2-yn-1-amine;oxalic acid?
The IUPAC name of 5-(1,3-dithian-2-yl)-N,N-dimethylpent-2-yn-1-amine;oxalic acid (CID 14652288) is 5-(1,3-dithian-2-yl)-N,N-dimethylpent-2-yn-1-amine;oxalic acid.
What is the SMILES notation for 5-(1,3-dithian-2-yl)-N,N-dimethylpent-2-yn-1-amine;oxalic acid?
The canonical SMILES for 5-(1,3-dithian-2-yl)-N,N-dimethylpent-2-yn-1-amine;oxalic acid is CN(C)CC#CCCC1SCCCS1.O=C(O)C(=O)O.
What is the InChIKey of 5-(1,3-dithian-2-yl)-N,N-dimethylpent-2-yn-1-amine;oxalic acid?
The InChIKey is XTTULTBPDRJQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NS2.C2H2O4/c1-12(2)8-5-3-4-7-11-13-9-6-10-14-11;3-1(4)2(5)6/h11H,4,6-10H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 5-(1,3-dithian-2-yl)-N,N-dimethylpent-2-yn-1-amine;oxalic acid?
5-(1,3-dithian-2-yl)-N,N-dimethylpent-2-yn-1-amine;oxalic acid has a molecular weight of 319.45 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dithian-2-yl)-N,N-dimethylpent-2-yn-1-amine;oxalic acid is sourced from PubChem (CID 14652288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).