N',N'-dimethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine;oxalic acid

C11H18N2O4S — CID 17052918

IUPACN',N'-dimethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine;oxalic acid
SMILESCN(C)CCNCc1cccs1.O=C(O)C(=O)O
InChIInChI=1S/C9H16N2S.C2H2O4/c1-11(2)6-5-10-8-9-4-3-7-12-9;3-1(4)2(5)6/h3-4,7,10H,5-6,8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyILBHCNHEAXTQMW-UHFFFAOYSA-N
MW274.34 g/mol
LogP0.55
Rot. Bonds5

About N',N'-dimethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine;oxalic acid

N',N'-dimethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine;oxalic acid (PubChem CID 17052918) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is N',N'-dimethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine;oxalic acid.

Molecular Properties

Compound NameN',N'-dimethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine;oxalic acid
PubChem CID17052918
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC NameN',N'-dimethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine;oxalic acid
SMILESCN(C)CCNCc1cccs1.O=C(O)C(=O)O
InChIInChI=1S/C9H16N2S.C2H2O4/c1-11(2)6-5-10-8-9-4-3-7-12-9;3-1(4)2(5)6/h3-4,7,10H,5-6,8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyILBHCNHEAXTQMW-UHFFFAOYSA-N
XLogP0.55
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine;oxalic acid?
The IUPAC name of N',N'-dimethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine;oxalic acid (CID 17052918) is N',N'-dimethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine;oxalic acid.
What is the SMILES notation for N',N'-dimethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine;oxalic acid?
The canonical SMILES for N',N'-dimethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine;oxalic acid is CN(C)CCNCc1cccs1.O=C(O)C(=O)O.
What is the InChIKey of N',N'-dimethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine;oxalic acid?
The InChIKey is ILBHCNHEAXTQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S.C2H2O4/c1-11(2)6-5-10-8-9-4-3-7-12-9;3-1(4)2(5)6/h3-4,7,10H,5-6,8H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N',N'-dimethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine;oxalic acid?
N',N'-dimethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine;oxalic acid has a molecular weight of 274.34 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine;oxalic acid is sourced from PubChem (CID 17052918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).