6,12-dimethyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one

C14H18N5O+ — CID 166596293

IUPAC6,12-dimethyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one
SMILESCCCCC[n+]1c2c(c(=O)n3c(C)nnc31)=NC=C2C
InChIInChI=1S/C14H18N5O/c1-4-5-6-7-18-12-9(2)8-15-11(12)13(20)19-10(3)16-17-14(18)19/h8H,4-7H2,1-3H3/q+1
InChIKeyVWNAXNREERHPOC-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.59
Rot. Bonds4

About 6,12-dimethyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one

6,12-dimethyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one (PubChem CID 166596293) has the molecular formula C14H18N5O+ and a molecular weight of 272.33 g/mol. Its IUPAC name is 6,12-dimethyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one.

Molecular Properties

Compound Name6,12-dimethyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one
PubChem CID166596293
Molecular FormulaC14H18N5O+
Molecular Weight272.33 g/mol
Exact Mass272.15
IUPAC Name6,12-dimethyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one
SMILESCCCCC[n+]1c2c(c(=O)n3c(C)nnc31)=NC=C2C
InChIInChI=1S/C14H18N5O/c1-4-5-6-7-18-12-9(2)8-15-11(12)13(20)19-10(3)16-17-14(18)19/h8H,4-7H2,1-3H3/q+1
InChIKeyVWNAXNREERHPOC-UHFFFAOYSA-N
XLogP0.59
TPSA63.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6,12-dimethyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,12-dimethyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one?
The IUPAC name of 6,12-dimethyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one (CID 166596293) is 6,12-dimethyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one.
What is the SMILES notation for 6,12-dimethyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one?
The canonical SMILES for 6,12-dimethyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one is CCCCC[n+]1c2c(c(=O)n3c(C)nnc31)=NC=C2C.
What is the InChIKey of 6,12-dimethyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one?
The InChIKey is VWNAXNREERHPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N5O/c1-4-5-6-7-18-12-9(2)8-15-11(12)13(20)19-10(3)16-17-14(18)19/h8H,4-7H2,1-3H3/q+1.
What are the key properties of 6,12-dimethyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one?
6,12-dimethyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one has a molecular weight of 272.33 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-dimethyl-8-pentyl-1,4,10,11-tetraza-8-azoniatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-2-one is sourced from PubChem (CID 166596293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).