2-methyl-12-aza-2,6-diazoniatetracyclo[8.2.1.04,12.06,11]trideca-1,3,6,8,10-pentaene

C11H11N3+2 — CID 159004332

IUPAC2-methyl-12-aza-2,6-diazoniatetracyclo[8.2.1.04,12.06,11]trideca-1,3,6,8,10-pentaene
SMILESC[n+]1cc2n3c1Cc1ccc[n+](c1-3)C2
InChIInChI=1S/C11H11N3/c1-12-6-9-7-13-4-2-3-8-5-10(12)14(9)11(8)13/h2-4,6H,5,7H2,1H3/q+2
InChIKeyGRPRSALWJXTQSV-UHFFFAOYSA-N
MW185.23 g/mol
LogP-0.14
Rot. Bonds

About 2-methyl-12-aza-2,6-diazoniatetracyclo[8.2.1.04,12.06,11]trideca-1,3,6,8,10-pentaene

2-methyl-12-aza-2,6-diazoniatetracyclo[8.2.1.04,12.06,11]trideca-1,3,6,8,10-pentaene (PubChem CID 159004332) has the molecular formula C11H11N3+2 and a molecular weight of 185.23 g/mol. Its IUPAC name is 2-methyl-12-aza-2,6-diazoniatetracyclo[8.2.1.04,12.06,11]trideca-1,3,6,8,10-pentaene.

Molecular Properties

Compound Name2-methyl-12-aza-2,6-diazoniatetracyclo[8.2.1.04,12.06,11]trideca-1,3,6,8,10-pentaene
PubChem CID159004332
Molecular FormulaC11H11N3+2
Molecular Weight185.23 g/mol
Exact Mass185.09
IUPAC Name2-methyl-12-aza-2,6-diazoniatetracyclo[8.2.1.04,12.06,11]trideca-1,3,6,8,10-pentaene
SMILESC[n+]1cc2n3c1Cc1ccc[n+](c1-3)C2
InChIInChI=1S/C11H11N3/c1-12-6-9-7-13-4-2-3-8-5-10(12)14(9)11(8)13/h2-4,6H,5,7H2,1H3/q+2
InChIKeyGRPRSALWJXTQSV-UHFFFAOYSA-N
XLogP-0.14
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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3,19-dimethyl-3,19-diazonia-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 158428268
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CID 159035687
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CID 102363413
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CID 68832953
3,22-dimethyl-3-azoniapentacyclo[14.6.2.12,6.18,12.020,24]hexacosa-1(23),2,4,6(26),8,10,12(25),16,18,20(24),21-undecaene
CID 147762323
ethane;bis(1,2,3,4-tetrahydronaphthalene);tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 161259233
ethane;6,7,8,9-tetrahydro-5H-benzo[7]annulene
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-12-aza-2,6-diazoniatetracyclo[8.2.1.04,12.06,11]trideca-1,3,6,8,10-pentaene?
The IUPAC name of 2-methyl-12-aza-2,6-diazoniatetracyclo[8.2.1.04,12.06,11]trideca-1,3,6,8,10-pentaene (CID 159004332) is 2-methyl-12-aza-2,6-diazoniatetracyclo[8.2.1.04,12.06,11]trideca-1,3,6,8,10-pentaene.
What is the SMILES notation for 2-methyl-12-aza-2,6-diazoniatetracyclo[8.2.1.04,12.06,11]trideca-1,3,6,8,10-pentaene?
The canonical SMILES for 2-methyl-12-aza-2,6-diazoniatetracyclo[8.2.1.04,12.06,11]trideca-1,3,6,8,10-pentaene is C[n+]1cc2n3c1Cc1ccc[n+](c1-3)C2.
What is the InChIKey of 2-methyl-12-aza-2,6-diazoniatetracyclo[8.2.1.04,12.06,11]trideca-1,3,6,8,10-pentaene?
The InChIKey is GRPRSALWJXTQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3/c1-12-6-9-7-13-4-2-3-8-5-10(12)14(9)11(8)13/h2-4,6H,5,7H2,1H3/q+2.
What are the key properties of 2-methyl-12-aza-2,6-diazoniatetracyclo[8.2.1.04,12.06,11]trideca-1,3,6,8,10-pentaene?
2-methyl-12-aza-2,6-diazoniatetracyclo[8.2.1.04,12.06,11]trideca-1,3,6,8,10-pentaene has a molecular weight of 185.23 g/mol, XLogP of -0.14, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-12-aza-2,6-diazoniatetracyclo[8.2.1.04,12.06,11]trideca-1,3,6,8,10-pentaene is sourced from PubChem (CID 159004332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).