11-methyl-10-(1-methylpyridin-1-ium-2-yl)-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene

C18H22N3+ — CID 162296711

IUPAC11-methyl-10-(1-methylpyridin-1-ium-2-yl)-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene
SMILESCC1N2CCC(Cc3ccccc32)N1c1cccc[n+]1C
InChIInChI=1S/C18H22N3/c1-14-20-12-10-16(13-15-7-3-4-8-17(15)20)21(14)18-9-5-6-11-19(18)2/h3-9,11,14,16H,10,12-13H2,1-2H3/q+1
InChIKeyAYEQZKJNVFVGIK-UHFFFAOYSA-N
MW280.40 g/mol
LogP2.50
Rot. Bonds1

About 11-methyl-10-(1-methylpyridin-1-ium-2-yl)-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene

11-methyl-10-(1-methylpyridin-1-ium-2-yl)-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene (PubChem CID 162296711) has the molecular formula C18H22N3+ and a molecular weight of 280.40 g/mol. Its IUPAC name is 11-methyl-10-(1-methylpyridin-1-ium-2-yl)-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene.

Molecular Properties

Compound Name11-methyl-10-(1-methylpyridin-1-ium-2-yl)-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene
PubChem CID162296711
Molecular FormulaC18H22N3+
Molecular Weight280.40 g/mol
Exact Mass280.18
IUPAC Name11-methyl-10-(1-methylpyridin-1-ium-2-yl)-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene
SMILESCC1N2CCC(Cc3ccccc32)N1c1cccc[n+]1C
InChIInChI=1S/C18H22N3/c1-14-20-12-10-16(13-15-7-3-4-8-17(15)20)21(14)18-9-5-6-11-19(18)2/h3-9,11,14,16H,10,12-13H2,1-2H3/q+1
InChIKeyAYEQZKJNVFVGIK-UHFFFAOYSA-N
XLogP2.50
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(11S)-11-methyl-10-(2-methylphenyl)-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene
CID 137454239
(11S)-11-methyl-10-(2-methyl-9-phenylcarbazol-3-yl)-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene
CID 137454500
2,7-dimethyl-8-[(11S)-11-methyl-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-trien-10-yl]-[1]benzofuro[2,3-b]pyridine
CID 137454333
(2R,3aS)-2-methyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole
CID 11298239
2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole
CID 11744913
2-[(2R)-2,3-dimethyl-2H-imidazol-1-yl]-1-methylpyridin-1-ium
CID 58240315
N-methyl-4-(2-methyl-2,3-dihydroindol-1-yl)cyclohexan-1-amine
CID 114762754
1-cyclohexyl-2-methyl-2,3-dihydroindole
CID 54011888
3-(2-methyl-2,3-dihydroindol-1-yl)cyclopentan-1-amine
CID 79464627
2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indol-3-amine
CID 82411355
(2R,3aR)-2-methyl-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]indole
CID 102058923
(2R)-1-iodo-2-methyl-2,3-dihydroindole
CID 142057461

Frequently Asked Questions

What is the IUPAC name of 11-methyl-10-(1-methylpyridin-1-ium-2-yl)-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene?
The IUPAC name of 11-methyl-10-(1-methylpyridin-1-ium-2-yl)-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene (CID 162296711) is 11-methyl-10-(1-methylpyridin-1-ium-2-yl)-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene.
What is the SMILES notation for 11-methyl-10-(1-methylpyridin-1-ium-2-yl)-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene?
The canonical SMILES for 11-methyl-10-(1-methylpyridin-1-ium-2-yl)-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene is CC1N2CCC(Cc3ccccc32)N1c1cccc[n+]1C.
What is the InChIKey of 11-methyl-10-(1-methylpyridin-1-ium-2-yl)-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene?
The InChIKey is AYEQZKJNVFVGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N3/c1-14-20-12-10-16(13-15-7-3-4-8-17(15)20)21(14)18-9-5-6-11-19(18)2/h3-9,11,14,16H,10,12-13H2,1-2H3/q+1.
What are the key properties of 11-methyl-10-(1-methylpyridin-1-ium-2-yl)-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene?
11-methyl-10-(1-methylpyridin-1-ium-2-yl)-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene has a molecular weight of 280.40 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-10-(1-methylpyridin-1-ium-2-yl)-1,10-diazatricyclo[7.2.2.02,7]trideca-2,4,6-triene is sourced from PubChem (CID 162296711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).