4,11,17,24,29-pentaoxa-1,14-diazatetracyclo[12.12.5.05,10.018,23]hentriacontane;yttrium(3+)

C24H44N2O5Y+3 — CID 46194500

IUPAC4,11,17,24,29-pentaoxa-1,14-diazatetracyclo[12.12.5.05,10.018,23]hentriacontane;yttrium(3+)
SMILESC1CCC2OCCN3CCOCCN(CCOC2C1)CCOC1CCCCC1OCC3.[Y+3]
InChIInChI=1S/C24H44N2O5.Y/c1-2-6-22-21(5-1)28-17-11-25-9-15-27-16-10-26(12-18-29-22)14-20-31-24-8-4-3-7-23(24)30-19-13-25;/h21-24H,1-20H2;/q;+3
InChIKeyZZJYPBWSCITHMZ-UHFFFAOYSA-N
MW529.53 g/mol
LogP2.32
Rot. Bonds

About 4,11,17,24,29-pentaoxa-1,14-diazatetracyclo[12.12.5.05,10.018,23]hentriacontane;yttrium(3+)

4,11,17,24,29-pentaoxa-1,14-diazatetracyclo[12.12.5.05,10.018,23]hentriacontane;yttrium(3+) (PubChem CID 46194500) has the molecular formula C24H44N2O5Y+3 and a molecular weight of 529.53 g/mol. Its IUPAC name is 4,11,17,24,29-pentaoxa-1,14-diazatetracyclo[12.12.5.05,10.018,23]hentriacontane;yttrium(3+).

Molecular Properties

Compound Name4,11,17,24,29-pentaoxa-1,14-diazatetracyclo[12.12.5.05,10.018,23]hentriacontane;yttrium(3+)
PubChem CID46194500
Molecular FormulaC24H44N2O5Y+3
Molecular Weight529.53 g/mol
Exact Mass529.23
IUPAC Name4,11,17,24,29-pentaoxa-1,14-diazatetracyclo[12.12.5.05,10.018,23]hentriacontane;yttrium(3+)
SMILESC1CCC2OCCN3CCOCCN(CCOC2C1)CCOC1CCCCC1OCC3.[Y+3]
InChIInChI=1S/C24H44N2O5.Y/c1-2-6-22-21(5-1)28-17-11-25-9-15-27-16-10-26(12-18-29-22)14-20-31-24-8-4-3-7-23(24)30-19-13-25;/h21-24H,1-20H2;/q;+3
InChIKeyZZJYPBWSCITHMZ-UHFFFAOYSA-N
XLogP2.32
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.53
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,11,17,24,29-pentaoxa-1,14-diazatetracyclo[12.12.5.05,10.018,23]hentriacontane;yttrium(3+)?
The IUPAC name of 4,11,17,24,29-pentaoxa-1,14-diazatetracyclo[12.12.5.05,10.018,23]hentriacontane;yttrium(3+) (CID 46194500) is 4,11,17,24,29-pentaoxa-1,14-diazatetracyclo[12.12.5.05,10.018,23]hentriacontane;yttrium(3+).
What is the SMILES notation for 4,11,17,24,29-pentaoxa-1,14-diazatetracyclo[12.12.5.05,10.018,23]hentriacontane;yttrium(3+)?
The canonical SMILES for 4,11,17,24,29-pentaoxa-1,14-diazatetracyclo[12.12.5.05,10.018,23]hentriacontane;yttrium(3+) is C1CCC2OCCN3CCOCCN(CCOC2C1)CCOC1CCCCC1OCC3.[Y+3].
What is the InChIKey of 4,11,17,24,29-pentaoxa-1,14-diazatetracyclo[12.12.5.05,10.018,23]hentriacontane;yttrium(3+)?
The InChIKey is ZZJYPBWSCITHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O5.Y/c1-2-6-22-21(5-1)28-17-11-25-9-15-27-16-10-26(12-18-29-22)14-20-31-24-8-4-3-7-23(24)30-19-13-25;/h21-24H,1-20H2;/q;+3.
What are the key properties of 4,11,17,24,29-pentaoxa-1,14-diazatetracyclo[12.12.5.05,10.018,23]hentriacontane;yttrium(3+)?
4,11,17,24,29-pentaoxa-1,14-diazatetracyclo[12.12.5.05,10.018,23]hentriacontane;yttrium(3+) has a molecular weight of 529.53 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11,17,24,29-pentaoxa-1,14-diazatetracyclo[12.12.5.05,10.018,23]hentriacontane;yttrium(3+) is sourced from PubChem (CID 46194500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).