6-hexyl-10,13,16-trioxa-2,3-diazatricyclo[15.4.0.04,9]henicosa-1(21),2,4(9),5,7,17,19-heptaen-7-ol

C22H28N2O4 — CID 136896024

IUPAC6-hexyl-10,13,16-trioxa-2,3-diazatricyclo[15.4.0.04,9]henicosa-1(21),2,4(9),5,7,17,19-heptaen-7-ol
SMILESCCCCCCc1cc2c(cc1O)OCCOCCOc1ccccc1/N=N/2
InChIInChI=1S/C22H28N2O4/c1-2-3-4-5-8-17-15-19-22(16-20(17)25)28-14-12-26-11-13-27-21-10-7-6-9-18(21)23-24-19/h6-7,9-10,15-16,25H,2-5,8,11-14H2,1H3/b24-23+
InChIKeyPSIMNRMILWBOQX-WCWDXBQESA-N
MW384.48 g/mol
LogP5.72
Rot. Bonds5

About 6-hexyl-10,13,16-trioxa-2,3-diazatricyclo[15.4.0.04,9]henicosa-1(21),2,4(9),5,7,17,19-heptaen-7-ol

6-hexyl-10,13,16-trioxa-2,3-diazatricyclo[15.4.0.04,9]henicosa-1(21),2,4(9),5,7,17,19-heptaen-7-ol (PubChem CID 136896024) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 6-hexyl-10,13,16-trioxa-2,3-diazatricyclo[15.4.0.04,9]henicosa-1(21),2,4(9),5,7,17,19-heptaen-7-ol.

Molecular Properties

Compound Name6-hexyl-10,13,16-trioxa-2,3-diazatricyclo[15.4.0.04,9]henicosa-1(21),2,4(9),5,7,17,19-heptaen-7-ol
PubChem CID136896024
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name6-hexyl-10,13,16-trioxa-2,3-diazatricyclo[15.4.0.04,9]henicosa-1(21),2,4(9),5,7,17,19-heptaen-7-ol
SMILESCCCCCCc1cc2c(cc1O)OCCOCCOc1ccccc1/N=N/2
InChIInChI=1S/C22H28N2O4/c1-2-3-4-5-8-17-15-19-22(16-20(17)25)28-14-12-26-11-13-27-21-10-7-6-9-18(21)23-24-19/h6-7,9-10,15-16,25H,2-5,8,11-14H2,1H3/b24-23+
InChIKeyPSIMNRMILWBOQX-WCWDXBQESA-N
XLogP5.72
TPSA72.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-hexyl-10,13,16-trioxa-2,3-diazatricyclo[15.4.0.04,9]henicosa-1(21),2,4(9),5,7,17,19-heptaen-7-ol with MolForge

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Related Compounds

6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene
CID 102445384
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
17-hexyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 12543485
14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 102066946
2-decylphenol;hydrazine
CID 159983030
2,22-di(nonyl)-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene
CID 15832778
2,22-dihexyl-6,9,12,15,18,26,29,32,35,38-decaoxapentacyclo[21.17.0.03,21.05,19.025,39]tetraconta-1,3,5(19),20,22,24,39-heptaene
CID 15832773
2-dodecylphenol
CID 160834917
4-tricosylbenzene-1,3-diol
CID 101133990
2-tridecylbenzene-1,4-diol
CID 19033717
CID 158595082
CID 158595082
2-octylphenol;tungsten
CID 157237523

Frequently Asked Questions

What is the IUPAC name of 6-hexyl-10,13,16-trioxa-2,3-diazatricyclo[15.4.0.04,9]henicosa-1(21),2,4(9),5,7,17,19-heptaen-7-ol?
The IUPAC name of 6-hexyl-10,13,16-trioxa-2,3-diazatricyclo[15.4.0.04,9]henicosa-1(21),2,4(9),5,7,17,19-heptaen-7-ol (CID 136896024) is 6-hexyl-10,13,16-trioxa-2,3-diazatricyclo[15.4.0.04,9]henicosa-1(21),2,4(9),5,7,17,19-heptaen-7-ol.
What is the SMILES notation for 6-hexyl-10,13,16-trioxa-2,3-diazatricyclo[15.4.0.04,9]henicosa-1(21),2,4(9),5,7,17,19-heptaen-7-ol?
The canonical SMILES for 6-hexyl-10,13,16-trioxa-2,3-diazatricyclo[15.4.0.04,9]henicosa-1(21),2,4(9),5,7,17,19-heptaen-7-ol is CCCCCCc1cc2c(cc1O)OCCOCCOc1ccccc1/N=N/2.
What is the InChIKey of 6-hexyl-10,13,16-trioxa-2,3-diazatricyclo[15.4.0.04,9]henicosa-1(21),2,4(9),5,7,17,19-heptaen-7-ol?
The InChIKey is PSIMNRMILWBOQX-WCWDXBQESA-N. The full InChI is InChI=1S/C22H28N2O4/c1-2-3-4-5-8-17-15-19-22(16-20(17)25)28-14-12-26-11-13-27-21-10-7-6-9-18(21)23-24-19/h6-7,9-10,15-16,25H,2-5,8,11-14H2,1H3/b24-23+.
What are the key properties of 6-hexyl-10,13,16-trioxa-2,3-diazatricyclo[15.4.0.04,9]henicosa-1(21),2,4(9),5,7,17,19-heptaen-7-ol?
6-hexyl-10,13,16-trioxa-2,3-diazatricyclo[15.4.0.04,9]henicosa-1(21),2,4(9),5,7,17,19-heptaen-7-ol has a molecular weight of 384.48 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-10,13,16-trioxa-2,3-diazatricyclo[15.4.0.04,9]henicosa-1(21),2,4(9),5,7,17,19-heptaen-7-ol is sourced from PubChem (CID 136896024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).