(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)ethanimidate

C19H15N7O2S — CID 53294440

IUPAC(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)ethanimidate
SMILESCN(C)[n+]1cc(/N=C(/[O-])CSc2nnc3c(n2)-c2cccc4cccc-3c24)on1
InChIInChI=1S/C19H15N7O2S/c1-25(2)26-9-15(28-24-26)20-14(27)10-29-19-21-17-12-7-3-5-11-6-4-8-13(16(11)12)18(17)22-23-19/h3-9H,10H2,1-2H3
InChIKeyWBRMQFYDQSNYIE-UHFFFAOYSA-N
MW405.44 g/mol
LogP1.33
Rot. Bonds5

About (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)ethanimidate

(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)ethanimidate (PubChem CID 53294440) has the molecular formula C19H15N7O2S and a molecular weight of 405.44 g/mol. Its IUPAC name is (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)ethanimidate.

Molecular Properties

Compound Name(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)ethanimidate
PubChem CID53294440
Molecular FormulaC19H15N7O2S
Molecular Weight405.44 g/mol
Exact Mass405.10
IUPAC Name(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)ethanimidate
SMILESCN(C)[n+]1cc(/N=C(/[O-])CSc2nnc3c(n2)-c2cccc4cccc-3c24)on1
InChIInChI=1S/C19H15N7O2S/c1-25(2)26-9-15(28-24-26)20-14(27)10-29-19-21-17-12-7-3-5-11-6-4-8-13(16(11)12)18(17)22-23-19/h3-9H,10H2,1-2H3
InChIKeyWBRMQFYDQSNYIE-UHFFFAOYSA-N
XLogP1.33
TPSA107.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)ethanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)ethanimidate?
The IUPAC name of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)ethanimidate (CID 53294440) is (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)ethanimidate.
What is the SMILES notation for (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)ethanimidate?
The canonical SMILES for (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)ethanimidate is CN(C)[n+]1cc(/N=C(/[O-])CSc2nnc3c(n2)-c2cccc4cccc-3c24)on1.
What is the InChIKey of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)ethanimidate?
The InChIKey is WBRMQFYDQSNYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N7O2S/c1-25(2)26-9-15(28-24-26)20-14(27)10-29-19-21-17-12-7-3-5-11-6-4-8-13(16(11)12)18(17)22-23-19/h3-9H,10H2,1-2H3.
What are the key properties of (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)ethanimidate?
(1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)ethanimidate has a molecular weight of 405.44 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[3-(dimethylamino)oxadiazol-3-ium-5-yl]-2-(11,12,14-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaen-13-ylsulfanyl)ethanimidate is sourced from PubChem (CID 53294440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).