tris((E)-but-2-enedioic acid);bis(N-(3-imidazol-1-ylpropyl)-6-methylpyridin-2-amine)

C36H44N8O12 — CID 67942161

IUPACtris((E)-but-2-enedioic acid);bis(N-(3-imidazol-1-ylpropyl)-6-methylpyridin-2-amine)
SMILESCc1cccc(NCCCn2ccnc2)n1.Cc1cccc(NCCCn2ccnc2)n1.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/2C12H16N4.3C4H4O4/c2*1-11-4-2-5-12(15-11)14-6-3-8-16-9-7-13-10-16;3*5-3(6)1-2-4(7)8/h2*2,4-5,7,9-10H,3,6,8H2,1H3,(H,14,15);3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+
InChIKeyFGCDTVBUDXGXOG-VQYXCCSOSA-N
MW780.79 g/mol
LogP3.31
Rot. Bonds16

About tris((E)-but-2-enedioic acid);bis(N-(3-imidazol-1-ylpropyl)-6-methylpyridin-2-amine)

tris((E)-but-2-enedioic acid);bis(N-(3-imidazol-1-ylpropyl)-6-methylpyridin-2-amine) (PubChem CID 67942161) has the molecular formula C36H44N8O12 and a molecular weight of 780.79 g/mol. Its IUPAC name is tris((E)-but-2-enedioic acid);bis(N-(3-imidazol-1-ylpropyl)-6-methylpyridin-2-amine).

Molecular Properties

Compound Nametris((E)-but-2-enedioic acid);bis(N-(3-imidazol-1-ylpropyl)-6-methylpyridin-2-amine)
PubChem CID67942161
Molecular FormulaC36H44N8O12
Molecular Weight780.79 g/mol
Exact Mass780.31
IUPAC Nametris((E)-but-2-enedioic acid);bis(N-(3-imidazol-1-ylpropyl)-6-methylpyridin-2-amine)
SMILESCc1cccc(NCCCn2ccnc2)n1.Cc1cccc(NCCCn2ccnc2)n1.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/2C12H16N4.3C4H4O4/c2*1-11-4-2-5-12(15-11)14-6-3-8-16-9-7-13-10-16;3*5-3(6)1-2-4(7)8/h2*2,4-5,7,9-10H,3,6,8H2,1H3,(H,14,15);3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+
InChIKeyFGCDTVBUDXGXOG-VQYXCCSOSA-N
XLogP3.31
TPSA309.28 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.79
LogP ≤ 53.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-imidazol-1-ylpropyl)-6-methylpyridin-2-amine)?
The IUPAC name of tris((E)-but-2-enedioic acid);bis(N-(3-imidazol-1-ylpropyl)-6-methylpyridin-2-amine) (CID 67942161) is tris((E)-but-2-enedioic acid);bis(N-(3-imidazol-1-ylpropyl)-6-methylpyridin-2-amine).
What is the SMILES notation for tris((E)-but-2-enedioic acid);bis(N-(3-imidazol-1-ylpropyl)-6-methylpyridin-2-amine)?
The canonical SMILES for tris((E)-but-2-enedioic acid);bis(N-(3-imidazol-1-ylpropyl)-6-methylpyridin-2-amine) is Cc1cccc(NCCCn2ccnc2)n1.Cc1cccc(NCCCn2ccnc2)n1.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-(3-imidazol-1-ylpropyl)-6-methylpyridin-2-amine)?
The InChIKey is FGCDTVBUDXGXOG-VQYXCCSOSA-N. The full InChI is InChI=1S/2C12H16N4.3C4H4O4/c2*1-11-4-2-5-12(15-11)14-6-3-8-16-9-7-13-10-16;3*5-3(6)1-2-4(7)8/h2*2,4-5,7,9-10H,3,6,8H2,1H3,(H,14,15);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-(3-imidazol-1-ylpropyl)-6-methylpyridin-2-amine)?
tris((E)-but-2-enedioic acid);bis(N-(3-imidazol-1-ylpropyl)-6-methylpyridin-2-amine) has a molecular weight of 780.79 g/mol, XLogP of 3.31, 16 rotatable bonds, 8 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-(3-imidazol-1-ylpropyl)-6-methylpyridin-2-amine) is sourced from PubChem (CID 67942161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).