(Z)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yliminomethyl)prop-2-enenitrile

C36H49N3O12 — CID 102468859

IUPAC(Z)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yliminomethyl)prop-2-enenitrile
SMILESN#CC(=C\Nc1ccc2c(c1)OCCOCCOCCOCCOCCO2)/C=N/c1ccc2c(c1)OCCOCCOCCOCCOCCO2
InChIInChI=1S/C36H49N3O12/c37-27-30(28-38-31-1-3-33-35(25-31)50-23-19-46-15-11-42-7-5-40-9-13-44-17-21-48-33)29-39-32-2-4-34-36(26-32)51-24-20-47-16-12-43-8-6-41-10-14-45-18-22-49-34/h1-4,25-26,28-29,38H,5-24H2/b30-28+,39-29+
InChIKeyHYFLYGWAGOLSRD-QPNCLPDGSA-N
MW715.80 g/mol
LogP3.58
Rot. Bonds4

About (Z)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yliminomethyl)prop-2-enenitrile

(Z)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yliminomethyl)prop-2-enenitrile (PubChem CID 102468859) has the molecular formula C36H49N3O12 and a molecular weight of 715.80 g/mol. Its IUPAC name is (Z)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yliminomethyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yliminomethyl)prop-2-enenitrile
PubChem CID102468859
Molecular FormulaC36H49N3O12
Molecular Weight715.80 g/mol
Exact Mass715.33
IUPAC Name(Z)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yliminomethyl)prop-2-enenitrile
SMILESN#CC(=C\Nc1ccc2c(c1)OCCOCCOCCOCCOCCO2)/C=N/c1ccc2c(c1)OCCOCCOCCOCCOCCO2
InChIInChI=1S/C36H49N3O12/c37-27-30(28-38-31-1-3-33-35(25-31)50-23-19-46-15-11-42-7-5-40-9-13-44-17-21-48-33)29-39-32-2-4-34-36(26-32)51-24-20-47-16-12-43-8-6-41-10-14-45-18-22-49-34/h1-4,25-26,28-29,38H,5-24H2/b30-28+,39-29+
InChIKeyHYFLYGWAGOLSRD-QPNCLPDGSA-N
XLogP3.58
TPSA158.94 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.80
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yliminomethyl)prop-2-enenitrile with MolForge

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Related Compounds

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CID 102273367
N-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)prop-2-enamide
CID 2724804
2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene-14,30-dicarbonitrile
CID 3956324
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CID 13273773
cesium 18-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yldiazenyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-olate
CID 162739982
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbutanenitrile
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N-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)acetamide
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(E)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile
CID 2820950
N,N'-bis[(E)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-ylmethylideneamino]butanediamide
CID 14149968

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yliminomethyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yliminomethyl)prop-2-enenitrile (CID 102468859) is (Z)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yliminomethyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yliminomethyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yliminomethyl)prop-2-enenitrile is N#CC(=C\Nc1ccc2c(c1)OCCOCCOCCOCCOCCO2)/C=N/c1ccc2c(c1)OCCOCCOCCOCCOCCO2.
What is the InChIKey of (Z)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yliminomethyl)prop-2-enenitrile?
The InChIKey is HYFLYGWAGOLSRD-QPNCLPDGSA-N. The full InChI is InChI=1S/C36H49N3O12/c37-27-30(28-38-31-1-3-33-35(25-31)50-23-19-46-15-11-42-7-5-40-9-13-44-17-21-48-33)29-39-32-2-4-34-36(26-32)51-24-20-47-16-12-43-8-6-41-10-14-45-18-22-49-34/h1-4,25-26,28-29,38H,5-24H2/b30-28+,39-29+.
What are the key properties of (Z)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yliminomethyl)prop-2-enenitrile?
(Z)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yliminomethyl)prop-2-enenitrile has a molecular weight of 715.80 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-ylamino)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yliminomethyl)prop-2-enenitrile is sourced from PubChem (CID 102468859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).