3,15-dimethyl-6,9,12,20,23,28,31-heptaoxa-1,3,15,17-tetrazabicyclo[15.8.8]tritriacontane-2,16-dione

C24H46N4O9 — CID 544899

IUPAC3,15-dimethyl-6,9,12,20,23,28,31-heptaoxa-1,3,15,17-tetrazabicyclo[15.8.8]tritriacontane-2,16-dione
SMILESCN1CCOCCOCCOCCN(C)C(=O)N2CCOCCOCCN(CCOCCOCC2)C1=O
InChIInChI=1S/C24H46N4O9/c1-25-3-9-31-19-21-37-22-20-32-10-4-26(2)24(30)28-7-13-35-17-15-33-11-5-27(23(25)29)6-12-34-16-18-36-14-8-28/h3-22H2,1-2H3
InChIKeyDUSXAIPAKQYSFA-UHFFFAOYSA-N
MW534.65 g/mol
LogP-0.16
Rot. Bonds

About 3,15-dimethyl-6,9,12,20,23,28,31-heptaoxa-1,3,15,17-tetrazabicyclo[15.8.8]tritriacontane-2,16-dione

3,15-dimethyl-6,9,12,20,23,28,31-heptaoxa-1,3,15,17-tetrazabicyclo[15.8.8]tritriacontane-2,16-dione (PubChem CID 544899) has the molecular formula C24H46N4O9 and a molecular weight of 534.65 g/mol. Its IUPAC name is 3,15-dimethyl-6,9,12,20,23,28,31-heptaoxa-1,3,15,17-tetrazabicyclo[15.8.8]tritriacontane-2,16-dione.

Molecular Properties

Compound Name3,15-dimethyl-6,9,12,20,23,28,31-heptaoxa-1,3,15,17-tetrazabicyclo[15.8.8]tritriacontane-2,16-dione
PubChem CID544899
Molecular FormulaC24H46N4O9
Molecular Weight534.65 g/mol
Exact Mass534.33
IUPAC Name3,15-dimethyl-6,9,12,20,23,28,31-heptaoxa-1,3,15,17-tetrazabicyclo[15.8.8]tritriacontane-2,16-dione
SMILESCN1CCOCCOCCOCCN(C)C(=O)N2CCOCCOCCN(CCOCCOCC2)C1=O
InChIInChI=1S/C24H46N4O9/c1-25-3-9-31-19-21-37-22-20-32-10-4-26(2)24(30)28-7-13-35-17-15-33-11-5-27(23(25)29)6-12-34-16-18-36-14-8-28/h3-22H2,1-2H3
InChIKeyDUSXAIPAKQYSFA-UHFFFAOYSA-N
XLogP-0.16
TPSA111.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.65
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,15-dimethyl-6,9,12,20,23,28,31-heptaoxa-1,3,15,17-tetrazabicyclo[15.8.8]tritriacontane-2,16-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
3,18-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 3,15-dimethyl-6,9,12,20,23,28,31-heptaoxa-1,3,15,17-tetrazabicyclo[15.8.8]tritriacontane-2,16-dione?
The IUPAC name of 3,15-dimethyl-6,9,12,20,23,28,31-heptaoxa-1,3,15,17-tetrazabicyclo[15.8.8]tritriacontane-2,16-dione (CID 544899) is 3,15-dimethyl-6,9,12,20,23,28,31-heptaoxa-1,3,15,17-tetrazabicyclo[15.8.8]tritriacontane-2,16-dione.
What is the SMILES notation for 3,15-dimethyl-6,9,12,20,23,28,31-heptaoxa-1,3,15,17-tetrazabicyclo[15.8.8]tritriacontane-2,16-dione?
The canonical SMILES for 3,15-dimethyl-6,9,12,20,23,28,31-heptaoxa-1,3,15,17-tetrazabicyclo[15.8.8]tritriacontane-2,16-dione is CN1CCOCCOCCOCCN(C)C(=O)N2CCOCCOCCN(CCOCCOCC2)C1=O.
What is the InChIKey of 3,15-dimethyl-6,9,12,20,23,28,31-heptaoxa-1,3,15,17-tetrazabicyclo[15.8.8]tritriacontane-2,16-dione?
The InChIKey is DUSXAIPAKQYSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N4O9/c1-25-3-9-31-19-21-37-22-20-32-10-4-26(2)24(30)28-7-13-35-17-15-33-11-5-27(23(25)29)6-12-34-16-18-36-14-8-28/h3-22H2,1-2H3.
What are the key properties of 3,15-dimethyl-6,9,12,20,23,28,31-heptaoxa-1,3,15,17-tetrazabicyclo[15.8.8]tritriacontane-2,16-dione?
3,15-dimethyl-6,9,12,20,23,28,31-heptaoxa-1,3,15,17-tetrazabicyclo[15.8.8]tritriacontane-2,16-dione has a molecular weight of 534.65 g/mol, XLogP of -0.16, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,15-dimethyl-6,9,12,20,23,28,31-heptaoxa-1,3,15,17-tetrazabicyclo[15.8.8]tritriacontane-2,16-dione is sourced from PubChem (CID 544899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).