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

C34H46N4O12 — CID 14149968

IUPACN,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]butanediamide
SMILESO=C(CCC(=O)N/N=C/c1ccc2c(c1)OCCOCCOCCOCCO2)N/N=C/c1ccc2c(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C34H46N4O12/c39-33(37-35-25-27-1-3-29-31(23-27)49-21-17-45-13-9-41-7-11-43-15-19-47-29)5-6-34(40)38-36-26-28-2-4-30-32(24-28)50-22-18-46-14-10-42-8-12-44-16-20-48-30/h1-4,23-26H,5-22H2,(H,37,39)(H,38,40)/b35-25+,36-26+
InChIKeyQHGHRIHXUUJMRV-DKKRNIPZSA-N
MW702.76 g/mol
LogP1.71
Rot. Bonds7

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

N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]butanediamide (PubChem CID 14149968) has the molecular formula C34H46N4O12 and a molecular weight of 702.76 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]butanediamide.

Molecular Properties

Compound NameN,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]butanediamide
PubChem CID14149968
Molecular FormulaC34H46N4O12
Molecular Weight702.76 g/mol
Exact Mass702.31
IUPAC NameN,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]butanediamide
SMILESO=C(CCC(=O)N/N=C/c1ccc2c(c1)OCCOCCOCCOCCO2)N/N=C/c1ccc2c(c1)OCCOCCOCCOCCO2
InChIInChI=1S/C34H46N4O12/c39-33(37-35-25-27-1-3-29-31(23-27)49-21-17-45-13-9-41-7-11-43-15-19-47-29)5-6-34(40)38-36-26-28-2-4-30-32(24-28)50-22-18-46-14-10-42-8-12-44-16-20-48-30/h1-4,23-26H,5-22H2,(H,37,39)(H,38,40)/b35-25+,36-26+
InChIKeyQHGHRIHXUUJMRV-DKKRNIPZSA-N
XLogP1.71
TPSA175.22 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.76
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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]hexanediamide
CID 14149970
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
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)octadecanamide
CID 3845709
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]octanamide
CID 6890470
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]benzamide
CID 6909474
N'-(1,3-benzodioxol-5-ylmethylideneamino)-N-(2-chlorophenyl)butanediamide
CID 5258607
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-hydroxyphenyl)butanamide
CID 4239183
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-piperidin-1-ylpropanamide
CID 6900602

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]butanediamide?
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]butanediamide (CID 14149968) is N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]butanediamide.
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]butanediamide?
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]butanediamide is O=C(CCC(=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]butanediamide?
The InChIKey is QHGHRIHXUUJMRV-DKKRNIPZSA-N. The full InChI is InChI=1S/C34H46N4O12/c39-33(37-35-25-27-1-3-29-31(23-27)49-21-17-45-13-9-41-7-11-43-15-19-47-29)5-6-34(40)38-36-26-28-2-4-30-32(24-28)50-22-18-46-14-10-42-8-12-44-16-20-48-30/h1-4,23-26H,5-22H2,(H,37,39)(H,38,40)/b35-25+,36-26+.
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]butanediamide?
N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]butanediamide has a molecular weight of 702.76 g/mol, XLogP of 1.71, 7 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]butanediamide is sourced from PubChem (CID 14149968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).