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

C13H18N5+ — CID 92858987

IUPAC(12R)-8,15-dimethyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene
SMILESCC1=CN2C3=NCCN3C3=[N+](C)CCN3[C@H]2C=C1
InChIInChI=1S/C13H18N5/c1-10-3-4-11-16-8-7-15(2)13(16)17-6-5-14-12(17)18(11)9-10/h3-4,9,11H,5-8H2,1-2H3/q+1/t11-/m1/s1
InChIKeyILEFVBAVKNNPHH-LLVKDONJSA-N
MW244.32 g/mol
LogP0.09
Rot. Bonds

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

(12R)-8,15-dimethyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene (PubChem CID 92858987) has the molecular formula C13H18N5+ and a molecular weight of 244.32 g/mol. Its IUPAC name is (12R)-8,15-dimethyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene.

Molecular Properties

Compound Name(12R)-8,15-dimethyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene
PubChem CID92858987
Molecular FormulaC13H18N5+
Molecular Weight244.32 g/mol
Exact Mass244.16
IUPAC Name(12R)-8,15-dimethyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene
SMILESCC1=CN2C3=NCCN3C3=[N+](C)CCN3[C@H]2C=C1
InChIInChI=1S/C13H18N5/c1-10-3-4-11-16-8-7-15(2)13(16)17-6-5-14-12(17)18(11)9-10/h3-4,9,11H,5-8H2,1-2H3/q+1/t11-/m1/s1
InChIKeyILEFVBAVKNNPHH-LLVKDONJSA-N
XLogP0.09
TPSA25.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (12R)-8,15-dimethyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene with MolForge

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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
5,11-Dimethyl-2,3,6,7-tetrahydro-8aH-diimidazo[1,2-a:1',2'-c]pyrido[1,2-e][1,3,5]triazin-5-ium iodide
CID 24200029
8,15-Dimethyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene
CID 434678
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
(12S)-8,15-dimethyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene
CID 92858986

Frequently Asked Questions

What is the IUPAC name of (12R)-8,15-dimethyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene?
The IUPAC name of (12R)-8,15-dimethyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene (CID 92858987) is (12R)-8,15-dimethyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene.
What is the SMILES notation for (12R)-8,15-dimethyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene?
The canonical SMILES for (12R)-8,15-dimethyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene is CC1=CN2C3=NCCN3C3=[N+](C)CCN3[C@H]2C=C1.
What is the InChIKey of (12R)-8,15-dimethyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene?
The InChIKey is ILEFVBAVKNNPHH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N5/c1-10-3-4-11-16-8-7-15(2)13(16)17-6-5-14-12(17)18(11)9-10/h3-4,9,11H,5-8H2,1-2H3/q+1/t11-/m1/s1.
What are the key properties of (12R)-8,15-dimethyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene?
(12R)-8,15-dimethyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene has a molecular weight of 244.32 g/mol, XLogP of 0.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-8,15-dimethyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene is sourced from PubChem (CID 92858987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).