tris((E)-but-2-enedioic acid);bis(N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine)

C40H50N6O12S2 — CID 6436730

IUPACtris((E)-but-2-enedioic acid);bis(N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine)
SMILESCN(C)CCN(Cc1cccs1)c1ccccn1.CN(C)CCN(Cc1cccs1)c1ccccn1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C14H19N3S.3C4H4O4/c2*1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;3*5-3(6)1-2-4(7)8/h2*3-8,11H,9-10,12H2,1-2H3;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+
InChIKeyOLGIEIJNOQGBSS-VQYXCCSOSA-N
MW871.00 g/mol
LogP4.56
Rot. Bonds18

About tris((E)-but-2-enedioic acid);bis(N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine)

tris((E)-but-2-enedioic acid);bis(N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine) (PubChem CID 6436730) has the molecular formula C40H50N6O12S2 and a molecular weight of 871.00 g/mol. Its IUPAC name is tris((E)-but-2-enedioic acid);bis(N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine).

Molecular Properties

Compound Nametris((E)-but-2-enedioic acid);bis(N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine)
PubChem CID6436730
Molecular FormulaC40H50N6O12S2
Molecular Weight871.00 g/mol
Exact Mass870.29
IUPAC Nametris((E)-but-2-enedioic acid);bis(N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine)
SMILESCN(C)CCN(Cc1cccs1)c1ccccn1.CN(C)CCN(Cc1cccs1)c1ccccn1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C14H19N3S.3C4H4O4/c2*1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;3*5-3(6)1-2-4(7)8/h2*3-8,11H,9-10,12H2,1-2H3;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+
InChIKeyOLGIEIJNOQGBSS-VQYXCCSOSA-N
XLogP4.56
TPSA262.54 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.00
LogP ≤ 54.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris((E)-but-2-enedioic acid);bis(N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine)?
The IUPAC name of tris((E)-but-2-enedioic acid);bis(N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine) (CID 6436730) is tris((E)-but-2-enedioic acid);bis(N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine).
What is the SMILES notation for tris((E)-but-2-enedioic acid);bis(N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine)?
The canonical SMILES for tris((E)-but-2-enedioic acid);bis(N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine) is CN(C)CCN(Cc1cccs1)c1ccccn1.CN(C)CCN(Cc1cccs1)c1ccccn1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of tris((E)-but-2-enedioic acid);bis(N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine)?
The InChIKey is OLGIEIJNOQGBSS-VQYXCCSOSA-N. The full InChI is InChI=1S/2C14H19N3S.3C4H4O4/c2*1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;3*5-3(6)1-2-4(7)8/h2*3-8,11H,9-10,12H2,1-2H3;3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+.
What are the key properties of tris((E)-but-2-enedioic acid);bis(N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine)?
tris((E)-but-2-enedioic acid);bis(N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine) has a molecular weight of 871.00 g/mol, XLogP of 4.56, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tris((E)-but-2-enedioic acid);bis(N,N-dimethyl-N'-pyridin-2-yl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine) is sourced from PubChem (CID 6436730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).