16-methyl-4,7,10-trioxa-13-aza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-diene

C12H21N2O3+ — CID 101362797

IUPAC16-methyl-4,7,10-trioxa-13-aza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-diene
SMILESCc1n2cc[n+]1CCOCCOCCOCC2
InChIInChI=1S/C12H21N2O3/c1-12-13-2-3-14(12)5-7-16-9-11-17-10-8-15-6-4-13/h2-3H,4-11H2,1H3/q+1
InChIKeyZMGCWXBEJNFNOH-UHFFFAOYSA-N
MW241.31 g/mol
LogP0.15
Rot. Bonds

About 16-methyl-4,7,10-trioxa-13-aza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-diene

16-methyl-4,7,10-trioxa-13-aza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-diene (PubChem CID 101362797) has the molecular formula C12H21N2O3+ and a molecular weight of 241.31 g/mol. Its IUPAC name is 16-methyl-4,7,10-trioxa-13-aza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-diene.

Molecular Properties

Compound Name16-methyl-4,7,10-trioxa-13-aza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-diene
PubChem CID101362797
Molecular FormulaC12H21N2O3+
Molecular Weight241.31 g/mol
Exact Mass241.15
IUPAC Name16-methyl-4,7,10-trioxa-13-aza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-diene
SMILESCc1n2cc[n+]1CCOCCOCCOCC2
InChIInChI=1S/C12H21N2O3/c1-12-13-2-3-14(12)5-7-16-9-11-17-10-8-15-6-4-13/h2-3H,4-11H2,1H3/q+1
InChIKeyZMGCWXBEJNFNOH-UHFFFAOYSA-N
XLogP0.15
TPSA36.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 16-methyl-4,7,10-trioxa-13-aza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-diene with MolForge

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Related Compounds

4,7,10,13,26,29,32,35-octaoxa-16,38-diaza-1,23-diazoniapentacyclo[36.6.1.116,23.017,22.039,44]hexatetraconta-1(45),17,19,21,23(46),39,41,43-octaene
CID 11412067
1-propan-2-yl-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-4-ium
CID 90395174
(1Z)-5,16-dimethyl-9,12-dioxa-3,18-dithia-6,15-diazatricyclo[13.3.0.02,6]octadeca-1,4,16-triene
CID 101251924
16-(4-methylphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 71419396
13-(3,5-dimethylphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 10519968
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
4-(2,3,4,5-tetramethylpyrrol-1-yl)morpholine
CID 12708663
19-methyl-1,4,7,10,13,16-hexaoxa-19-azacyclohenicosane
CID 6612303
4-[2-(4-methylpyridin-1-ium-1-yl)ethyl]morpholine
CID 139661015
1-morpholin-4-yl-1-phenylhydrazine
CID 69411325
(1R,18R)-5,14-bis-(4-methylphenyl)sulfonyl-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosane
CID 155638344
4-[1-(4-methylphenyl)sulfonylpyridin-1-ium-4-yl]morpholine chloride
CID 71340157

Frequently Asked Questions

What is the IUPAC name of 16-methyl-4,7,10-trioxa-13-aza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-diene?
The IUPAC name of 16-methyl-4,7,10-trioxa-13-aza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-diene (CID 101362797) is 16-methyl-4,7,10-trioxa-13-aza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-diene.
What is the SMILES notation for 16-methyl-4,7,10-trioxa-13-aza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-diene?
The canonical SMILES for 16-methyl-4,7,10-trioxa-13-aza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-diene is Cc1n2cc[n+]1CCOCCOCCOCC2.
What is the InChIKey of 16-methyl-4,7,10-trioxa-13-aza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-diene?
The InChIKey is ZMGCWXBEJNFNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N2O3/c1-12-13-2-3-14(12)5-7-16-9-11-17-10-8-15-6-4-13/h2-3H,4-11H2,1H3/q+1.
What are the key properties of 16-methyl-4,7,10-trioxa-13-aza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-diene?
16-methyl-4,7,10-trioxa-13-aza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-diene has a molecular weight of 241.31 g/mol, XLogP of 0.15, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-4,7,10-trioxa-13-aza-1-azoniabicyclo[11.2.1]hexadeca-1(16),14-diene is sourced from PubChem (CID 101362797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).