13-azoniatricyclo[7.3.1.05,13]trideca-1,3,6,9(13),10-pentaene

C12H12N+ — CID 140836254

IUPAC13-azoniatricyclo[7.3.1.05,13]trideca-1,3,6,9(13),10-pentaene
SMILESC1=CC2C=CCC3=[N+]2C(=C1)CC=C3
InChIInChI=1S/C12H12N/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-6,9-10H,7-8H2/q+1
InChIKeyLJJUHVPJNAVDRP-UHFFFAOYSA-N
MW170.24 g/mol
LogP2.18
Rot. Bonds

About 13-azoniatricyclo[7.3.1.05,13]trideca-1,3,6,9(13),10-pentaene

13-azoniatricyclo[7.3.1.05,13]trideca-1,3,6,9(13),10-pentaene (PubChem CID 140836254) has the molecular formula C12H12N+ and a molecular weight of 170.24 g/mol. Its IUPAC name is 13-azoniatricyclo[7.3.1.05,13]trideca-1,3,6,9(13),10-pentaene.

Molecular Properties

Compound Name13-azoniatricyclo[7.3.1.05,13]trideca-1,3,6,9(13),10-pentaene
PubChem CID140836254
Molecular FormulaC12H12N+
Molecular Weight170.24 g/mol
Exact Mass170.10
IUPAC Name13-azoniatricyclo[7.3.1.05,13]trideca-1,3,6,9(13),10-pentaene
SMILESC1=CC2C=CCC3=[N+]2C(=C1)CC=C3
InChIInChI=1S/C12H12N/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-6,9-10H,7-8H2/q+1
InChIKeyLJJUHVPJNAVDRP-UHFFFAOYSA-N
XLogP2.18
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-Diethylamino-3h-acridine
CID 137346134
5-Ethyl-4a,10a-dihydrophenazin-5-ium
CID 138969017
N-propan-2-yl-3,4-dihydroquinolizin-2-imine
CID 145918539
6,7-Dihydroindolo[2,3-a]quinolizine
CID 85538892
6H-pyrido[1,2-a]indol-5-ium
CID 23118532
1,4,5,5a-Tetrahydrophenazine
CID 23504326
6,9b-Dihydropyrido[1,2-f]phenanthridin-5-ium
CID 57038467
3,4-Dihydroquinolizin-2-imine
CID 57212041
Cyclohexa-2,4-dien-1-ylidene-phenyl-propan-2-ylazanium;yttrium
CID 57865420
1,4-Diazatricyclo[7.3.1.05,13]trideca-2,4,7,9(13),10-pentaene
CID 69345662
1,10a-Dihydrophenazine
CID 77155903
4,9a-Dihydroquinolizin-1-imine
CID 90992951

Frequently Asked Questions

What is the IUPAC name of 13-azoniatricyclo[7.3.1.05,13]trideca-1,3,6,9(13),10-pentaene?
The IUPAC name of 13-azoniatricyclo[7.3.1.05,13]trideca-1,3,6,9(13),10-pentaene (CID 140836254) is 13-azoniatricyclo[7.3.1.05,13]trideca-1,3,6,9(13),10-pentaene.
What is the SMILES notation for 13-azoniatricyclo[7.3.1.05,13]trideca-1,3,6,9(13),10-pentaene?
The canonical SMILES for 13-azoniatricyclo[7.3.1.05,13]trideca-1,3,6,9(13),10-pentaene is C1=CC2C=CCC3=[N+]2C(=C1)CC=C3.
What is the InChIKey of 13-azoniatricyclo[7.3.1.05,13]trideca-1,3,6,9(13),10-pentaene?
The InChIKey is LJJUHVPJNAVDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N/c1-4-10-6-2-8-12-9-3-7-11(5-1)13(10)12/h1-6,9-10H,7-8H2/q+1.
What are the key properties of 13-azoniatricyclo[7.3.1.05,13]trideca-1,3,6,9(13),10-pentaene?
13-azoniatricyclo[7.3.1.05,13]trideca-1,3,6,9(13),10-pentaene has a molecular weight of 170.24 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-azoniatricyclo[7.3.1.05,13]trideca-1,3,6,9(13),10-pentaene is sourced from PubChem (CID 140836254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).