(12S)-8-methyl-1,3,6,8-tetraza-11-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7(11),13,15-tetraene

C12H16N5+ — CID 28958570

IUPAC(12S)-8-methyl-1,3,6,8-tetraza-11-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7(11),13,15-tetraene
SMILESCN1CC[N+]2=C1N1CCN=C1N1C=CC=C[C@@H]12
InChIInChI=1S/C12H16N5/c1-14-8-9-16-10-4-2-3-6-15(10)11-13-5-7-17(11)12(14)16/h2-4,6,10H,5,7-9H2,1H3/q+1/t10-/m0/s1
InChIKeyUEGWBASGHDPTQM-JTQLQIEISA-N
MW230.29 g/mol
LogP-0.30
Rot. Bonds

About (12S)-8-methyl-1,3,6,8-tetraza-11-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7(11),13,15-tetraene

(12S)-8-methyl-1,3,6,8-tetraza-11-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7(11),13,15-tetraene (PubChem CID 28958570) has the molecular formula C12H16N5+ and a molecular weight of 230.29 g/mol. Its IUPAC name is (12S)-8-methyl-1,3,6,8-tetraza-11-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7(11),13,15-tetraene.

Molecular Properties

Compound Name(12S)-8-methyl-1,3,6,8-tetraza-11-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7(11),13,15-tetraene
PubChem CID28958570
Molecular FormulaC12H16N5+
Molecular Weight230.29 g/mol
Exact Mass230.14
IUPAC Name(12S)-8-methyl-1,3,6,8-tetraza-11-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7(11),13,15-tetraene
SMILESCN1CC[N+]2=C1N1CCN=C1N1C=CC=C[C@@H]12
InChIInChI=1S/C12H16N5/c1-14-8-9-16-10-4-2-3-6-15(10)11-13-5-7-17(11)12(14)16/h2-4,6,10H,5,7-9H2,1H3/q+1/t10-/m0/s1
InChIKeyUEGWBASGHDPTQM-JTQLQIEISA-N
XLogP-0.30
TPSA25.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-Methyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene
CID 2825693
1,3,6,8,11-Pentazatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene
CID 12693765
5-Methyl-3,6,7,8a-tetrahydro-2H-diimidazo[1,2-c:1',2'-e]pyrido[1,2-a][1,3,5]triazin-5-ium iodide
CID 139079019
8-Methyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene iodide
CID 2825692

Frequently Asked Questions

What is the IUPAC name of (12S)-8-methyl-1,3,6,8-tetraza-11-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7(11),13,15-tetraene?
The IUPAC name of (12S)-8-methyl-1,3,6,8-tetraza-11-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7(11),13,15-tetraene (CID 28958570) is (12S)-8-methyl-1,3,6,8-tetraza-11-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7(11),13,15-tetraene.
What is the SMILES notation for (12S)-8-methyl-1,3,6,8-tetraza-11-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7(11),13,15-tetraene?
The canonical SMILES for (12S)-8-methyl-1,3,6,8-tetraza-11-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7(11),13,15-tetraene is CN1CC[N+]2=C1N1CCN=C1N1C=CC=C[C@@H]12.
What is the InChIKey of (12S)-8-methyl-1,3,6,8-tetraza-11-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7(11),13,15-tetraene?
The InChIKey is UEGWBASGHDPTQM-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N5/c1-14-8-9-16-10-4-2-3-6-15(10)11-13-5-7-17(11)12(14)16/h2-4,6,10H,5,7-9H2,1H3/q+1/t10-/m0/s1.
What are the key properties of (12S)-8-methyl-1,3,6,8-tetraza-11-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7(11),13,15-tetraene?
(12S)-8-methyl-1,3,6,8-tetraza-11-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7(11),13,15-tetraene has a molecular weight of 230.29 g/mol, XLogP of -0.30, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-8-methyl-1,3,6,8-tetraza-11-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7(11),13,15-tetraene is sourced from PubChem (CID 28958570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).