2,9,12,15,18,21-hexaoxatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene-10,10-diamine

C20H26N2O6 — CID 21464751

IUPAC2,9,12,15,18,21-hexaoxatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene-10,10-diamine
SMILESNC1(N)COCCOCCOCCOc2ccccc2Oc2ccccc2O1
InChIInChI=1S/C20H26N2O6/c21-20(22)15-25-12-11-23-9-10-24-13-14-26-16-5-1-2-6-17(16)27-18-7-3-4-8-19(18)28-20/h1-8H,9-15,21-22H2
InChIKeyWLUXXJQSBVDVOK-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.87
Rot. Bonds

About 2,9,12,15,18,21-hexaoxatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene-10,10-diamine

2,9,12,15,18,21-hexaoxatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene-10,10-diamine (PubChem CID 21464751) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2,9,12,15,18,21-hexaoxatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene-10,10-diamine.

Molecular Properties

Compound Name2,9,12,15,18,21-hexaoxatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene-10,10-diamine
PubChem CID21464751
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name2,9,12,15,18,21-hexaoxatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene-10,10-diamine
SMILESNC1(N)COCCOCCOCCOc2ccccc2Oc2ccccc2O1
InChIInChI=1S/C20H26N2O6/c21-20(22)15-25-12-11-23-9-10-24-13-14-26-16-5-1-2-6-17(16)27-18-7-3-4-8-19(18)28-20/h1-8H,9-15,21-22H2
InChIKeyWLUXXJQSBVDVOK-UHFFFAOYSA-N
XLogP1.87
TPSA107.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,9,12,15,18,21-hexaoxatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene-10,10-diamine?
The IUPAC name of 2,9,12,15,18,21-hexaoxatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene-10,10-diamine (CID 21464751) is 2,9,12,15,18,21-hexaoxatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene-10,10-diamine.
What is the SMILES notation for 2,9,12,15,18,21-hexaoxatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene-10,10-diamine?
The canonical SMILES for 2,9,12,15,18,21-hexaoxatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene-10,10-diamine is NC1(N)COCCOCCOCCOc2ccccc2Oc2ccccc2O1.
What is the InChIKey of 2,9,12,15,18,21-hexaoxatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene-10,10-diamine?
The InChIKey is WLUXXJQSBVDVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6/c21-20(22)15-25-12-11-23-9-10-24-13-14-26-16-5-1-2-6-17(16)27-18-7-3-4-8-19(18)28-20/h1-8H,9-15,21-22H2.
What are the key properties of 2,9,12,15,18,21-hexaoxatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene-10,10-diamine?
2,9,12,15,18,21-hexaoxatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene-10,10-diamine has a molecular weight of 390.44 g/mol, XLogP of 1.87, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,12,15,18,21-hexaoxatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaene-10,10-diamine is sourced from PubChem (CID 21464751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).