3,12-dimethyl-6,9,17,20,25-pentaoxa-1,3,12,14-tetrazabicyclo[12.8.5]heptacosane-2,13-dione

C20H38N4O7 — CID 3619949

IUPAC3,12-dimethyl-6,9,17,20,25-pentaoxa-1,3,12,14-tetrazabicyclo[12.8.5]heptacosane-2,13-dione
SMILESCN1CCOCCOCCN(C)C(=O)N2CCOCCOCCN(CCOCC2)C1=O
InChIInChI=1S/C20H38N4O7/c1-21-3-9-28-15-16-29-10-4-22(2)20(26)24-6-12-27-11-5-23(19(21)25)7-13-30-17-18-31-14-8-24/h3-18H2,1-2H3
InChIKeyULYSKSKJXOTZMX-UHFFFAOYSA-N
MW446.55 g/mol
LogP-0.20
Rot. Bonds

About 3,12-dimethyl-6,9,17,20,25-pentaoxa-1,3,12,14-tetrazabicyclo[12.8.5]heptacosane-2,13-dione

3,12-dimethyl-6,9,17,20,25-pentaoxa-1,3,12,14-tetrazabicyclo[12.8.5]heptacosane-2,13-dione (PubChem CID 3619949) has the molecular formula C20H38N4O7 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3,12-dimethyl-6,9,17,20,25-pentaoxa-1,3,12,14-tetrazabicyclo[12.8.5]heptacosane-2,13-dione.

Molecular Properties

Compound Name3,12-dimethyl-6,9,17,20,25-pentaoxa-1,3,12,14-tetrazabicyclo[12.8.5]heptacosane-2,13-dione
PubChem CID3619949
Molecular FormulaC20H38N4O7
Molecular Weight446.55 g/mol
Exact Mass446.27
IUPAC Name3,12-dimethyl-6,9,17,20,25-pentaoxa-1,3,12,14-tetrazabicyclo[12.8.5]heptacosane-2,13-dione
SMILESCN1CCOCCOCCN(C)C(=O)N2CCOCCOCCN(CCOCC2)C1=O
InChIInChI=1S/C20H38N4O7/c1-21-3-9-28-15-16-29-10-4-22(2)20(26)24-6-12-27-11-5-23(19(21)25)7-13-30-17-18-31-14-8-24/h3-18H2,1-2H3
InChIKeyULYSKSKJXOTZMX-UHFFFAOYSA-N
XLogP-0.20
TPSA93.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 5-0.20
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 3,12-dimethyl-6,9,17,20,25-pentaoxa-1,3,12,14-tetrazabicyclo[12.8.5]heptacosane-2,13-dione?
The IUPAC name of 3,12-dimethyl-6,9,17,20,25-pentaoxa-1,3,12,14-tetrazabicyclo[12.8.5]heptacosane-2,13-dione (CID 3619949) is 3,12-dimethyl-6,9,17,20,25-pentaoxa-1,3,12,14-tetrazabicyclo[12.8.5]heptacosane-2,13-dione.
What is the SMILES notation for 3,12-dimethyl-6,9,17,20,25-pentaoxa-1,3,12,14-tetrazabicyclo[12.8.5]heptacosane-2,13-dione?
The canonical SMILES for 3,12-dimethyl-6,9,17,20,25-pentaoxa-1,3,12,14-tetrazabicyclo[12.8.5]heptacosane-2,13-dione is CN1CCOCCOCCN(C)C(=O)N2CCOCCOCCN(CCOCC2)C1=O.
What is the InChIKey of 3,12-dimethyl-6,9,17,20,25-pentaoxa-1,3,12,14-tetrazabicyclo[12.8.5]heptacosane-2,13-dione?
The InChIKey is ULYSKSKJXOTZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O7/c1-21-3-9-28-15-16-29-10-4-22(2)20(26)24-6-12-27-11-5-23(19(21)25)7-13-30-17-18-31-14-8-24/h3-18H2,1-2H3.
What are the key properties of 3,12-dimethyl-6,9,17,20,25-pentaoxa-1,3,12,14-tetrazabicyclo[12.8.5]heptacosane-2,13-dione?
3,12-dimethyl-6,9,17,20,25-pentaoxa-1,3,12,14-tetrazabicyclo[12.8.5]heptacosane-2,13-dione has a molecular weight of 446.55 g/mol, XLogP of -0.20, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-dimethyl-6,9,17,20,25-pentaoxa-1,3,12,14-tetrazabicyclo[12.8.5]heptacosane-2,13-dione is sourced from PubChem (CID 3619949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).