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

C18H31NO6 — CID 142832225

IUPACethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
SMILESCC.Nc1ccc2c(c1)OCCOCCOCCOCCOCCO2
InChIInChI=1S/C16H25NO6.C2H6/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;1-2/h1-2,13H,3-12,17H2;1-2H3
InChIKeyNRMSYNLLOJBKHT-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.13
Rot. Bonds

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

ethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine (PubChem CID 142832225) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is ethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine.

Molecular Properties

Compound Nameethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
PubChem CID142832225
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Nameethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
SMILESCC.Nc1ccc2c(c1)OCCOCCOCCOCCOCCO2
InChIInChI=1S/C16H25NO6.C2H6/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;1-2/h1-2,13H,3-12,17H2;1-2H3
InChIKeyNRMSYNLLOJBKHT-UHFFFAOYSA-N
XLogP2.13
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.13
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

2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine
CID 2724802
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
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
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
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
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
dimethyl-bis(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)silane
CID 102398924
11,24-diethyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
CID 3355803
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-ylazanium chloride
CID 44723481
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
CID 3935960

Frequently Asked Questions

What is the IUPAC name of ethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine?
The IUPAC name of ethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine (CID 142832225) is ethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine.
What is the SMILES notation for ethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine?
The canonical SMILES for ethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine is CC.Nc1ccc2c(c1)OCCOCCOCCOCCOCCO2.
What is the InChIKey of ethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine?
The InChIKey is NRMSYNLLOJBKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO6.C2H6/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;1-2/h1-2,13H,3-12,17H2;1-2H3.
What are the key properties of ethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine?
ethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine has a molecular weight of 357.45 g/mol, XLogP of 2.13, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-amine is sourced from PubChem (CID 142832225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).