5,23-dimethyl-8,11,14,17,20-pentaoxa-5,23-diazoniatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene

C20H28N2O5+2 — CID 101446696

IUPAC5,23-dimethyl-8,11,14,17,20-pentaoxa-5,23-diazoniatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene
SMILESC[n+]1ccc2c(c1)OCCOCCOCCOCCOc1c[n+](C)ccc1-2
InChIInChI=1S/C20H28N2O5/c1-21-5-3-17-18-4-6-22(2)16-20(18)27-14-12-25-10-8-23-7-9-24-11-13-26-19(17)15-21/h3-6,15-16H,7-14H2,1-2H3/q+2
InChIKeyUBOLJMHUPRYZNO-UHFFFAOYSA-N
MW376.45 g/mol
LogP0.82
Rot. Bonds

About 5,23-dimethyl-8,11,14,17,20-pentaoxa-5,23-diazoniatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene

5,23-dimethyl-8,11,14,17,20-pentaoxa-5,23-diazoniatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene (PubChem CID 101446696) has the molecular formula C20H28N2O5+2 and a molecular weight of 376.45 g/mol. Its IUPAC name is 5,23-dimethyl-8,11,14,17,20-pentaoxa-5,23-diazoniatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene.

Molecular Properties

Compound Name5,23-dimethyl-8,11,14,17,20-pentaoxa-5,23-diazoniatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene
PubChem CID101446696
Molecular FormulaC20H28N2O5+2
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name5,23-dimethyl-8,11,14,17,20-pentaoxa-5,23-diazoniatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene
SMILESC[n+]1ccc2c(c1)OCCOCCOCCOCCOc1c[n+](C)ccc1-2
InChIInChI=1S/C20H28N2O5/c1-21-5-3-17-18-4-6-22(2)16-20(18)27-14-12-25-10-8-23-7-9-24-11-13-26-19(17)15-21/h3-6,15-16H,7-14H2,1-2H3/q+2
InChIKeyUBOLJMHUPRYZNO-UHFFFAOYSA-N
XLogP0.82
TPSA53.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5,23-dimethyl-8,11,14,17,20-pentaoxa-5,23-diazoniatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,23-dimethyl-8,11,14,17,20-pentaoxa-5,23-diazoniatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene?
The IUPAC name of 5,23-dimethyl-8,11,14,17,20-pentaoxa-5,23-diazoniatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene (CID 101446696) is 5,23-dimethyl-8,11,14,17,20-pentaoxa-5,23-diazoniatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene.
What is the SMILES notation for 5,23-dimethyl-8,11,14,17,20-pentaoxa-5,23-diazoniatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene?
The canonical SMILES for 5,23-dimethyl-8,11,14,17,20-pentaoxa-5,23-diazoniatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene is C[n+]1ccc2c(c1)OCCOCCOCCOCCOc1c[n+](C)ccc1-2.
What is the InChIKey of 5,23-dimethyl-8,11,14,17,20-pentaoxa-5,23-diazoniatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene?
The InChIKey is UBOLJMHUPRYZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-21-5-3-17-18-4-6-22(2)16-20(18)27-14-12-25-10-8-23-7-9-24-11-13-26-19(17)15-21/h3-6,15-16H,7-14H2,1-2H3/q+2.
What are the key properties of 5,23-dimethyl-8,11,14,17,20-pentaoxa-5,23-diazoniatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene?
5,23-dimethyl-8,11,14,17,20-pentaoxa-5,23-diazoniatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene has a molecular weight of 376.45 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,23-dimethyl-8,11,14,17,20-pentaoxa-5,23-diazoniatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene is sourced from PubChem (CID 101446696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).