8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene

C13H21N2+ — CID 23344254

IUPAC8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene
SMILESCC1CCCC2=[N+]1CC1=C(CCC1)N2C
InChIInChI=1S/C13H21N2/c1-10-5-3-8-13-14(2)12-7-4-6-11(12)9-15(10)13/h10H,3-9H2,1-2H3/q+1
InChIKeyQOAVIEFKZNTLMO-UHFFFAOYSA-N
MW205.32 g/mol
LogP2.35
Rot. Bonds

About 8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene

8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene (PubChem CID 23344254) has the molecular formula C13H21N2+ and a molecular weight of 205.32 g/mol. Its IUPAC name is 8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene.

Molecular Properties

Compound Name8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene
PubChem CID23344254
Molecular FormulaC13H21N2+
Molecular Weight205.32 g/mol
Exact Mass205.17
IUPAC Name8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene
SMILESCC1CCCC2=[N+]1CC1=C(CCC1)N2C
InChIInChI=1S/C13H21N2/c1-10-5-3-8-13-14(2)12-7-4-6-11(12)9-15(10)13/h10H,3-9H2,1-2H3/q+1
InChIKeyQOAVIEFKZNTLMO-UHFFFAOYSA-N
XLogP2.35
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 52.35
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

1,2,3,5,6,7,8,9-Octahydropyrrolo[2,1-b]quinazoline
CID 24870779
1,2-dimethyl-5,6,7,8-tetrahydro-4H-quinazoline
CID 21341298
8,13-Dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene;methyl sulfate
CID 23344253
3-ethyl-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidine
CID 67796859
(3S)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
CID 126756939
(3S)-1,3,4-trimethyl-5,6,7,8-tetrahydro-3H-pyrido[1,2-c]pyrimidine
CID 126756946
1,3,4-trimethyl-5,6,7,8-tetrahydro-3H-pyrido[1,2-c]pyrimidine
CID 126757105
1,3,4-Trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
CID 130218479
1,3,4,7-Tetramethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
CID 130218593
(3R)-1,3,4-trimethyl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine
CID 135159555
3-Butyl-2-methyl-4-methylidene-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine
CID 144396330
2,3,4,6,7,8,9,10-Octahydropyrimido[1,2-a]indole
CID 150872813

Frequently Asked Questions

What is the IUPAC name of 8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene?
The IUPAC name of 8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene (CID 23344254) is 8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene.
What is the SMILES notation for 8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene?
The canonical SMILES for 8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene is CC1CCCC2=[N+]1CC1=C(CCC1)N2C.
What is the InChIKey of 8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene?
The InChIKey is QOAVIEFKZNTLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2/c1-10-5-3-8-13-14(2)12-7-4-6-11(12)9-15(10)13/h10H,3-9H2,1-2H3/q+1.
What are the key properties of 8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene?
8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene has a molecular weight of 205.32 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,13-dimethyl-8-aza-1-azoniatricyclo[7.4.0.03,7]trideca-1(9),3(7)-diene is sourced from PubChem (CID 23344254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).