N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]hexanediamide

C36H50N4O12 — CID 14149970

IUPACN,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]hexanediamide
SMILESO=C(CCCCC(=O)N/N=C/c1ccc2c(c1)OCCOCCOCCOCCO2)N/N=C/c1ccc2c(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C36H50N4O12/c41-35(39-37-27-29-5-7-31-33(25-29)51-23-19-47-15-11-43-9-13-45-17-21-49-31)3-1-2-4-36(42)40-38-28-30-6-8-32-34(26-30)52-24-20-48-16-12-44-10-14-46-18-22-50-32/h5-8,25-28H,1-4,9-24H2,(H,39,41)(H,40,42)/b37-27+,38-28+
InChIKeyJHPSUXLJXRJEJQ-RIGUPBQNSA-N
MW730.81 g/mol
LogP2.49
Rot. Bonds9

About N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]hexanediamide

N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]hexanediamide (PubChem CID 14149970) has the molecular formula C36H50N4O12 and a molecular weight of 730.81 g/mol. Its IUPAC name is N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]hexanediamide
PubChem CID14149970
Molecular FormulaC36H50N4O12
Molecular Weight730.81 g/mol
Exact Mass730.34
IUPAC NameN,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]hexanediamide
SMILESO=C(CCCCC(=O)N/N=C/c1ccc2c(c1)OCCOCCOCCOCCO2)N/N=C/c1ccc2c(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C36H50N4O12/c41-35(39-37-27-29-5-7-31-33(25-29)51-23-19-47-15-11-43-9-13-45-17-21-49-31)3-1-2-4-36(42)40-38-28-30-6-8-32-34(26-30)52-24-20-48-16-12-44-10-14-46-18-22-50-32/h5-8,25-28H,1-4,9-24H2,(H,39,41)(H,40,42)/b37-27+,38-28+
InChIKeyJHPSUXLJXRJEJQ-RIGUPBQNSA-N
XLogP2.49
TPSA175.22 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.81
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]butanediamide
CID 14149968
N,N'-bis(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)hexanediamide
CID 3401753
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-2-hydroxyacetamide
CID 4174508
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470
N-(1,3-benzodioxol-5-ylmethylideneamino)octadecanamide
CID 3845709
2-anilino-N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]acetamide
CID 6904248
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-pyridin-1-ium-1-ylacetamide chloride
CID 146022648
N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-hydroxyphenyl)butanamide
CID 4239183
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]benzamide
CID 6909474
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-piperidin-1-ylpropanamide
CID 6900602
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-(4-phenylphenoxy)acetamide
CID 6266560

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]hexanediamide?
The IUPAC name of N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]hexanediamide (CID 14149970) is N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]hexanediamide.
What is the SMILES notation for N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]hexanediamide?
The canonical SMILES for N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]hexanediamide is O=C(CCCCC(=O)N/N=C/c1ccc2c(c1)OCCOCCOCCOCCO2)N/N=C/c1ccc2c(c1)OCCOCCOCCOCCO2.
What is the InChIKey of N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]hexanediamide?
The InChIKey is JHPSUXLJXRJEJQ-RIGUPBQNSA-N. The full InChI is InChI=1S/C36H50N4O12/c41-35(39-37-27-29-5-7-31-33(25-29)51-23-19-47-15-11-43-9-13-45-17-21-49-31)3-1-2-4-36(42)40-38-28-30-6-8-32-34(26-30)52-24-20-48-16-12-44-10-14-46-18-22-50-32/h5-8,25-28H,1-4,9-24H2,(H,39,41)(H,40,42)/b37-27+,38-28+.
What are the key properties of N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]hexanediamide?
N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]hexanediamide has a molecular weight of 730.81 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]hexanediamide is sourced from PubChem (CID 14149970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).