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

C12H16IN5 — CID 139079019

IUPAC(12R)-8-methyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene iodide
SMILESC[N+]1=C2N3CCN=C3N3C=CC=C[C@@H]3N2CC1.[I-]
InChIInChI=1S/C12H16N5.HI/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;1H/q+1;/p-1/t10-;/m0./s1
InChIKeyZYYSMJFCSQLZKD-PPHPATTJSA-M
MW357.20 g/mol
LogP-3.30
Rot. Bonds

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

(12R)-8-methyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene iodide (PubChem CID 139079019) has the molecular formula C12H16IN5 and a molecular weight of 357.20 g/mol. Its IUPAC name is (12R)-8-methyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene iodide.

Molecular Properties

Compound Name(12R)-8-methyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene iodide
PubChem CID139079019
Molecular FormulaC12H16IN5
Molecular Weight357.20 g/mol
Exact Mass357.05
IUPAC Name(12R)-8-methyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene iodide
SMILESC[N+]1=C2N3CCN=C3N3C=CC=C[C@@H]3N2CC1.[I-]
InChIInChI=1S/C12H16N5.HI/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;1H/q+1;/p-1/t10-;/m0./s1
InChIKeyZYYSMJFCSQLZKD-PPHPATTJSA-M
XLogP-3.30
TPSA25.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 5-3.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (12R)-8-methyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene iodide 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
5,11-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-methyl-1,3,6,8-tetraza-11-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7(11),13,15-tetraene
CID 28958570
(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
(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

Frequently Asked Questions

What is the IUPAC name of (12R)-8-methyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene iodide?
The IUPAC name of (12R)-8-methyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene iodide (CID 139079019) is (12R)-8-methyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene iodide.
What is the SMILES notation for (12R)-8-methyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene iodide?
The canonical SMILES for (12R)-8-methyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene iodide is C[N+]1=C2N3CCN=C3N3C=CC=C[C@@H]3N2CC1.[I-].
What is the InChIKey of (12R)-8-methyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene iodide?
The InChIKey is ZYYSMJFCSQLZKD-PPHPATTJSA-M. The full InChI is InChI=1S/C12H16N5.HI/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;1H/q+1;/p-1/t10-;/m0./s1.
What are the key properties of (12R)-8-methyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene iodide?
(12R)-8-methyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene iodide has a molecular weight of 357.20 g/mol, XLogP of -3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-8-methyl-1,3,6,11-tetraza-8-azoniatetracyclo[10.4.0.02,6.07,11]hexadeca-2,7,13,15-tetraene iodide is sourced from PubChem (CID 139079019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).