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

C16H25NO6 — CID 2724802

IUPAC2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
SMILESNc1ccc2c(c1)OCCOCCOCCOCCOCCO2
InChIInChI=1S/C16H25NO6/c17-14-1-2-15-16(13-14)23-12-10-21-8-6-19-4-3-18-5-7-20-9-11-22-15/h1-2,13H,3-12,17H2
InChIKeyPZXYILUXRGTFGD-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.11
Rot. Bonds

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

2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine (PubChem CID 2724802) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine.

Molecular Properties

Compound Name2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
PubChem CID2724802
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Name2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
SMILESNc1ccc2c(c1)OCCOCCOCCOCCOCCO2
InChIInChI=1S/C16H25NO6/c17-14-1-2-15-16(13-14)23-12-10-21-8-6-19-4-3-18-5-7-20-9-11-22-15/h1-2,13H,3-12,17H2
InChIKeyPZXYILUXRGTFGD-UHFFFAOYSA-N
XLogP1.11
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 142832225
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-amine
CID 2724828
2,6,9,12,15,19-hexaoxabicyclo[18.4.0]tetracosa-1(20),21,23-trien-22-amine
CID 14294022
20-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 101436486
17-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 23636185
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-diol
CID 13273773
4,7,10,14,17,20-hexaoxatricyclo[11.7.0.03,11]icosa-1(13),2,11-triene
CID 176853377
14,30-dimethyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene
CID 90365748
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylazanium chloride
CID 44723481
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarbothioamide
CID 4029467
11,12,24-tribromo-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9,11,13,23,25-hexaene
CID 6420336
dimethyl-bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)silane
CID 102398924

Frequently Asked Questions

What is the IUPAC name of 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine?
The IUPAC name of 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine (CID 2724802) is 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine.
What is the SMILES notation for 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine?
The canonical SMILES for 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine is Nc1ccc2c(c1)OCCOCCOCCOCCOCCO2.
What is the InChIKey of 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine?
The InChIKey is PZXYILUXRGTFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO6/c17-14-1-2-15-16(13-14)23-12-10-21-8-6-19-4-3-18-5-7-20-9-11-22-15/h1-2,13H,3-12,17H2.
What are the key properties of 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine?
2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine has a molecular weight of 327.38 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine is sourced from PubChem (CID 2724802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).