4,13-dimethyl-7,10,19,24-tetraoxa-1,4,13,16-tetrazabicyclo[14.5.5]hexacosane

C20H42N4O4 — CID 174301861

IUPAC4,13-dimethyl-7,10,19,24-tetraoxa-1,4,13,16-tetrazabicyclo[14.5.5]hexacosane
SMILESCN1CCOCCOCCN(C)CCN2CCOCCN(CCOCC2)CC1
InChIInChI=1S/C20H42N4O4/c1-21-3-5-23-9-15-25-17-11-24(12-18-26-16-10-23)6-4-22(2)8-14-28-20-19-27-13-7-21/h3-20H2,1-2H3
InChIKeyGAPDRGHPSWCEMX-UHFFFAOYSA-N
MW402.58 g/mol
LogP-0.45
Rot. Bonds

About 4,13-dimethyl-7,10,19,24-tetraoxa-1,4,13,16-tetrazabicyclo[14.5.5]hexacosane

4,13-dimethyl-7,10,19,24-tetraoxa-1,4,13,16-tetrazabicyclo[14.5.5]hexacosane (PubChem CID 174301861) has the molecular formula C20H42N4O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is 4,13-dimethyl-7,10,19,24-tetraoxa-1,4,13,16-tetrazabicyclo[14.5.5]hexacosane.

Molecular Properties

Compound Name4,13-dimethyl-7,10,19,24-tetraoxa-1,4,13,16-tetrazabicyclo[14.5.5]hexacosane
PubChem CID174301861
Molecular FormulaC20H42N4O4
Molecular Weight402.58 g/mol
Exact Mass402.32
IUPAC Name4,13-dimethyl-7,10,19,24-tetraoxa-1,4,13,16-tetrazabicyclo[14.5.5]hexacosane
SMILESCN1CCOCCOCCN(C)CCN2CCOCCN(CCOCC2)CC1
InChIInChI=1S/C20H42N4O4/c1-21-3-5-23-9-15-25-17-11-24(12-18-26-16-10-23)6-4-22(2)8-14-28-20-19-27-13-7-21/h3-20H2,1-2H3
InChIKeyGAPDRGHPSWCEMX-UHFFFAOYSA-N
XLogP-0.45
TPSA49.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,13-dimethyl-7,10,19,24-tetraoxa-1,4,13,16-tetrazabicyclo[14.5.5]hexacosane with MolForge

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Related Compounds

19-methyl-1,4,7,10,13,16-hexaoxa-19-azacyclohenicosane
CID 6612303
7-methyl-1,4,7-dioxazecane
CID 59020799
ethane;4-methylmorpholine
CID 54432133
lithium;4-methylmorpholine;chloride
CID 172748649
17,23-dimethyl-4,11,20,28-tetraoxa-1,14,17,23-tetrazatricyclo[12.11.5.05,10]triaconta-5,7,9-triene
CID 174302354
7-methyl-4,10-bis(2,2,2-trifluoroethyl)-16,21-dioxa-1,4,7,10,13-pentazabicyclo[11.5.5]tricosane
CID 174301969
potassium;4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane;chloride
CID 23689698
butane;bis(4-methylmorpholine)
CID 159010392
ethane;4-methylmorpholine;1-methylpiperazine
CID 143410242
1,4-dimethylpiperazine;methanamine;4-methylmorpholine;1-methylpiperidine;1-methylpyrrolidine
CID 158044460
4-[2-(4-methylpiperazin-1-yl)ethyl]morpholine
CID 20719664
1,4-dimethylpiperazine;morpholine
CID 157159572

Frequently Asked Questions

What is the IUPAC name of 4,13-dimethyl-7,10,19,24-tetraoxa-1,4,13,16-tetrazabicyclo[14.5.5]hexacosane?
The IUPAC name of 4,13-dimethyl-7,10,19,24-tetraoxa-1,4,13,16-tetrazabicyclo[14.5.5]hexacosane (CID 174301861) is 4,13-dimethyl-7,10,19,24-tetraoxa-1,4,13,16-tetrazabicyclo[14.5.5]hexacosane.
What is the SMILES notation for 4,13-dimethyl-7,10,19,24-tetraoxa-1,4,13,16-tetrazabicyclo[14.5.5]hexacosane?
The canonical SMILES for 4,13-dimethyl-7,10,19,24-tetraoxa-1,4,13,16-tetrazabicyclo[14.5.5]hexacosane is CN1CCOCCOCCN(C)CCN2CCOCCN(CCOCC2)CC1.
What is the InChIKey of 4,13-dimethyl-7,10,19,24-tetraoxa-1,4,13,16-tetrazabicyclo[14.5.5]hexacosane?
The InChIKey is GAPDRGHPSWCEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N4O4/c1-21-3-5-23-9-15-25-17-11-24(12-18-26-16-10-23)6-4-22(2)8-14-28-20-19-27-13-7-21/h3-20H2,1-2H3.
What are the key properties of 4,13-dimethyl-7,10,19,24-tetraoxa-1,4,13,16-tetrazabicyclo[14.5.5]hexacosane?
4,13-dimethyl-7,10,19,24-tetraoxa-1,4,13,16-tetrazabicyclo[14.5.5]hexacosane has a molecular weight of 402.58 g/mol, XLogP of -0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-dimethyl-7,10,19,24-tetraoxa-1,4,13,16-tetrazabicyclo[14.5.5]hexacosane is sourced from PubChem (CID 174301861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).