N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-N-(4-nitrophenyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine

C38H50N2O14 — CID 139125077

IUPACN-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-N-(4-nitrophenyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
SMILESO=[N+]([O-])c1ccc(N(c2ccc3c(c2)OCCOCCOCCOCCOCCO3)c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1
InChIInChI=1S/C38H50N2O14/c41-40(42)32-3-1-31(2-4-32)39(33-5-7-35-37(29-33)53-27-23-49-19-15-45-11-9-43-13-17-47-21-25-51-35)34-6-8-36-38(30-34)54-28-24-50-20-16-46-12-10-44-14-18-48-22-26-52-36/h1-8,29-30H,9-28H2
InChIKeyHVTOLKDYABIDOG-UHFFFAOYSA-N
MW758.82 g/mol
LogP4.74
Rot. Bonds4

About N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-N-(4-nitrophenyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine

N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-N-(4-nitrophenyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine (PubChem CID 139125077) has the molecular formula C38H50N2O14 and a molecular weight of 758.82 g/mol. Its IUPAC name is N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-N-(4-nitrophenyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine.

Molecular Properties

Compound NameN-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-N-(4-nitrophenyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
PubChem CID139125077
Molecular FormulaC38H50N2O14
Molecular Weight758.82 g/mol
Exact Mass758.33
IUPAC NameN-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-N-(4-nitrophenyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
SMILESO=[N+]([O-])c1ccc(N(c2ccc3c(c2)OCCOCCOCCOCCOCCO3)c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1
InChIInChI=1S/C38H50N2O14/c41-40(42)32-3-1-31(2-4-32)39(33-5-7-35-37(29-33)53-27-23-49-19-15-45-11-9-43-13-17-47-21-25-51-35)34-6-8-36-38(30-34)54-28-24-50-20-16-46-12-10-44-14-18-48-22-26-52-36/h1-8,29-30H,9-28H2
InChIKeyHVTOLKDYABIDOG-UHFFFAOYSA-N
XLogP4.74
TPSA157.14 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.82
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-N-(4-nitrophenyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-N-(4-nitrophenyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine?
The IUPAC name of N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-N-(4-nitrophenyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine (CID 139125077) is N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-N-(4-nitrophenyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine.
What is the SMILES notation for N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-N-(4-nitrophenyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine?
The canonical SMILES for N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-N-(4-nitrophenyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine is O=[N+]([O-])c1ccc(N(c2ccc3c(c2)OCCOCCOCCOCCOCCO3)c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1.
What is the InChIKey of N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-N-(4-nitrophenyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine?
The InChIKey is HVTOLKDYABIDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N2O14/c41-40(42)32-3-1-31(2-4-32)39(33-5-7-35-37(29-33)53-27-23-49-19-15-45-11-9-43-13-17-47-21-25-51-35)34-6-8-36-38(30-34)54-28-24-50-20-16-46-12-10-44-14-18-48-22-26-52-36/h1-8,29-30H,9-28H2.
What are the key properties of N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-N-(4-nitrophenyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine?
N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-N-(4-nitrophenyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine has a molecular weight of 758.82 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-N-(4-nitrophenyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine is sourced from PubChem (CID 139125077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).