3,12-dimethyl-6,9,17,20,25,28-hexaoxa-1,3,12,14-tetrazabicyclo[12.8.8]triacontane-2,13-dione

C22H42N4O8 — CID 544797

IUPAC3,12-dimethyl-6,9,17,20,25,28-hexaoxa-1,3,12,14-tetrazabicyclo[12.8.8]triacontane-2,13-dione
SMILESCN1CCOCCOCCN(C)C(=O)N2CCOCCOCCN(CCOCCOCC2)C1=O
InChIInChI=1S/C22H42N4O8/c1-23-3-9-29-15-16-30-10-4-24(2)22(28)26-7-13-33-19-17-31-11-5-25(21(23)27)6-12-32-18-20-34-14-8-26/h3-20H2,1-2H3
InChIKeyJVCPYCJJSBIAKL-UHFFFAOYSA-N
MW490.60 g/mol
LogP-0.18
Rot. Bonds

About 3,12-dimethyl-6,9,17,20,25,28-hexaoxa-1,3,12,14-tetrazabicyclo[12.8.8]triacontane-2,13-dione

3,12-dimethyl-6,9,17,20,25,28-hexaoxa-1,3,12,14-tetrazabicyclo[12.8.8]triacontane-2,13-dione (PubChem CID 544797) has the molecular formula C22H42N4O8 and a molecular weight of 490.60 g/mol. Its IUPAC name is 3,12-dimethyl-6,9,17,20,25,28-hexaoxa-1,3,12,14-tetrazabicyclo[12.8.8]triacontane-2,13-dione.

Molecular Properties

Compound Name3,12-dimethyl-6,9,17,20,25,28-hexaoxa-1,3,12,14-tetrazabicyclo[12.8.8]triacontane-2,13-dione
PubChem CID544797
Molecular FormulaC22H42N4O8
Molecular Weight490.60 g/mol
Exact Mass490.30
IUPAC Name3,12-dimethyl-6,9,17,20,25,28-hexaoxa-1,3,12,14-tetrazabicyclo[12.8.8]triacontane-2,13-dione
SMILESCN1CCOCCOCCN(C)C(=O)N2CCOCCOCCN(CCOCCOCC2)C1=O
InChIInChI=1S/C22H42N4O8/c1-23-3-9-29-15-16-30-10-4-24(2)22(28)26-7-13-33-19-17-31-11-5-25(21(23)27)6-12-32-18-20-34-14-8-26/h3-20H2,1-2H3
InChIKeyJVCPYCJJSBIAKL-UHFFFAOYSA-N
XLogP-0.18
TPSA102.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,12-dimethyl-6,9,17,20,25,28-hexaoxa-1,3,12,14-tetrazabicyclo[12.8.8]triacontane-2,13-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-tetrazabicyclo[12.8.5]heptacosane-2,13-dione
CID 3619949
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
N,N'-diacetyl-1,13-diaza-24-crown-8
CID 74765922
4,6,12,14-Tetramethyl-1,9,17,20-tetraoxa-4,6,12,14-tetrazacyclodocosane-5,13-dione
CID 3123189
6,14,17,22,25-Pentaoxa-1,3,9,11-tetraazabicyclo[9.8.8]heptacosane-2,10-dione, 3,9-dimethyl-
CID 544917
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-(2-Butoxy-1-methoxyethyl)-1,3,3-tris(methoxymethyl)urea
CID 172769812

Frequently Asked Questions

What is the IUPAC name of 3,12-dimethyl-6,9,17,20,25,28-hexaoxa-1,3,12,14-tetrazabicyclo[12.8.8]triacontane-2,13-dione?
The IUPAC name of 3,12-dimethyl-6,9,17,20,25,28-hexaoxa-1,3,12,14-tetrazabicyclo[12.8.8]triacontane-2,13-dione (CID 544797) is 3,12-dimethyl-6,9,17,20,25,28-hexaoxa-1,3,12,14-tetrazabicyclo[12.8.8]triacontane-2,13-dione.
What is the SMILES notation for 3,12-dimethyl-6,9,17,20,25,28-hexaoxa-1,3,12,14-tetrazabicyclo[12.8.8]triacontane-2,13-dione?
The canonical SMILES for 3,12-dimethyl-6,9,17,20,25,28-hexaoxa-1,3,12,14-tetrazabicyclo[12.8.8]triacontane-2,13-dione is CN1CCOCCOCCN(C)C(=O)N2CCOCCOCCN(CCOCCOCC2)C1=O.
What is the InChIKey of 3,12-dimethyl-6,9,17,20,25,28-hexaoxa-1,3,12,14-tetrazabicyclo[12.8.8]triacontane-2,13-dione?
The InChIKey is JVCPYCJJSBIAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O8/c1-23-3-9-29-15-16-30-10-4-24(2)22(28)26-7-13-33-19-17-31-11-5-25(21(23)27)6-12-32-18-20-34-14-8-26/h3-20H2,1-2H3.
What are the key properties of 3,12-dimethyl-6,9,17,20,25,28-hexaoxa-1,3,12,14-tetrazabicyclo[12.8.8]triacontane-2,13-dione?
3,12-dimethyl-6,9,17,20,25,28-hexaoxa-1,3,12,14-tetrazabicyclo[12.8.8]triacontane-2,13-dione has a molecular weight of 490.60 g/mol, XLogP of -0.18, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-dimethyl-6,9,17,20,25,28-hexaoxa-1,3,12,14-tetrazabicyclo[12.8.8]triacontane-2,13-dione is sourced from PubChem (CID 544797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).