3,9-dimethyl-6,14,17,22,25-pentaoxa-1,3,9,11-tetrazabicyclo[9.8.8]heptacosane-2,10-dione

C20H38N4O7 — CID 544917

IUPAC3,9-dimethyl-6,14,17,22,25-pentaoxa-1,3,9,11-tetrazabicyclo[9.8.8]heptacosane-2,10-dione
SMILESCN1CCOCCN(C)C(=O)N2CCOCCOCCN(CCOCCOCC2)C1=O
InChIInChI=1S/C20H38N4O7/c1-21-3-9-27-10-4-22(2)20(26)24-7-13-30-17-15-28-11-5-23(19(21)25)6-12-29-16-18-31-14-8-24/h3-18H2,1-2H3
InChIKeyCCGQSJDPZXRZOL-UHFFFAOYSA-N
MW446.55 g/mol
LogP-0.20
Rot. Bonds

About 3,9-dimethyl-6,14,17,22,25-pentaoxa-1,3,9,11-tetrazabicyclo[9.8.8]heptacosane-2,10-dione

3,9-dimethyl-6,14,17,22,25-pentaoxa-1,3,9,11-tetrazabicyclo[9.8.8]heptacosane-2,10-dione (PubChem CID 544917) has the molecular formula C20H38N4O7 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3,9-dimethyl-6,14,17,22,25-pentaoxa-1,3,9,11-tetrazabicyclo[9.8.8]heptacosane-2,10-dione.

Molecular Properties

Compound Name3,9-dimethyl-6,14,17,22,25-pentaoxa-1,3,9,11-tetrazabicyclo[9.8.8]heptacosane-2,10-dione
PubChem CID544917
Molecular FormulaC20H38N4O7
Molecular Weight446.55 g/mol
Exact Mass446.27
IUPAC Name3,9-dimethyl-6,14,17,22,25-pentaoxa-1,3,9,11-tetrazabicyclo[9.8.8]heptacosane-2,10-dione
SMILESCN1CCOCCN(C)C(=O)N2CCOCCOCCN(CCOCCOCC2)C1=O
InChIInChI=1S/C20H38N4O7/c1-21-3-9-27-10-4-22(2)20(26)24-7-13-30-17-15-28-11-5-23(19(21)25)6-12-29-16-18-31-14-8-24/h3-18H2,1-2H3
InChIKeyCCGQSJDPZXRZOL-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'}

Analyze 3,9-dimethyl-6,14,17,22,25-pentaoxa-1,3,9,11-tetrazabicyclo[9.8.8]heptacosane-2,10-dione with MolForge

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Related Compounds

4,6-Dimethyl-1,9-dioxa-4,6-diazacycloundecan-5-one
CID 545836
3,12-Dimethyl-6,9,17,20,25-pentaoxa-1,3,12,14-tetraazabicyclo[12.8.5]heptacosane-2,13-dione
CID 3619949
6,9,17,20,25,28-Hexaoxa-1,3,12,14-tetraazabicyclo[12.8.8]triacontane-2,13-dione, 3,12-dimethyl-
CID 544797
3,15-Dimethyl-6,9,12,20,23,28,31-heptaoxa-1,3,15,17-tetraazabicyclo-[15.8.8]-tritriacontan-2,16-dione
CID 544899
3,18-Dimethyl-6,9,12,15,23,26,31,34-octaoxa-1,3,18,20-tetraazabicyclo-[18.8.8]-hexatriacontan-2,19-dione
CID 575181
4,6,12,14-Tetramethyl-1,9,17,20-tetraoxa-4,6,12,14-tetrazacyclodocosane-5,13-dione
CID 3123189
4,6,12,14-Tetramethyl-1,9-dioxa-4,6,12,14-tetraazahexadecane-5,13-dione
CID 546381
4,6-Dimethyl-1,9,12-trioxa-4,6-diazacyclotetradecan-5-one
CID 568335
4,6-Dimethyl-1,9,12,15-tetraoxa-4,6-diazacycloheptadecan-5-one
CID 568336
1,1,3,3-Tetrakis(2-ethoxyethyl)urea
CID 54341985
1,1,3,3-Tetrakis(2-methoxyethyl)urea
CID 87337532
1,3-Bis[2-(2-ethoxyethoxy)ethyl]-1-ethylurea
CID 91378607

Frequently Asked Questions

What is the IUPAC name of 3,9-dimethyl-6,14,17,22,25-pentaoxa-1,3,9,11-tetrazabicyclo[9.8.8]heptacosane-2,10-dione?
The IUPAC name of 3,9-dimethyl-6,14,17,22,25-pentaoxa-1,3,9,11-tetrazabicyclo[9.8.8]heptacosane-2,10-dione (CID 544917) is 3,9-dimethyl-6,14,17,22,25-pentaoxa-1,3,9,11-tetrazabicyclo[9.8.8]heptacosane-2,10-dione.
What is the SMILES notation for 3,9-dimethyl-6,14,17,22,25-pentaoxa-1,3,9,11-tetrazabicyclo[9.8.8]heptacosane-2,10-dione?
The canonical SMILES for 3,9-dimethyl-6,14,17,22,25-pentaoxa-1,3,9,11-tetrazabicyclo[9.8.8]heptacosane-2,10-dione is CN1CCOCCN(C)C(=O)N2CCOCCOCCN(CCOCCOCC2)C1=O.
What is the InChIKey of 3,9-dimethyl-6,14,17,22,25-pentaoxa-1,3,9,11-tetrazabicyclo[9.8.8]heptacosane-2,10-dione?
The InChIKey is CCGQSJDPZXRZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O7/c1-21-3-9-27-10-4-22(2)20(26)24-7-13-30-17-15-28-11-5-23(19(21)25)6-12-29-16-18-31-14-8-24/h3-18H2,1-2H3.
What are the key properties of 3,9-dimethyl-6,14,17,22,25-pentaoxa-1,3,9,11-tetrazabicyclo[9.8.8]heptacosane-2,10-dione?
3,9-dimethyl-6,14,17,22,25-pentaoxa-1,3,9,11-tetrazabicyclo[9.8.8]heptacosane-2,10-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 3,9-dimethyl-6,14,17,22,25-pentaoxa-1,3,9,11-tetrazabicyclo[9.8.8]heptacosane-2,10-dione is sourced from PubChem (CID 544917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).