9-methyl-3-aza-10-azoniatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene chloride

C12H15ClN2 — CID 20581

IUPAC9-methyl-3-aza-10-azoniatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene chloride
SMILESCC1[NH2+]CCc2c[nH]c3cccc1c23.[Cl-]
InChIInChI=1S/C12H14N2.ClH/c1-8-10-3-2-4-11-12(10)9(7-14-11)5-6-13-8;/h2-4,7-8,13-14H,5-6H2,1H3;1H
InChIKeyYQGWWPIFPHGHTG-UHFFFAOYSA-N
MW222.72 g/mol
LogP-1.65
Rot. Bonds

About 9-methyl-3-aza-10-azoniatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene chloride

9-methyl-3-aza-10-azoniatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene chloride (PubChem CID 20581) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 9-methyl-3-aza-10-azoniatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene chloride.

Molecular Properties

Compound Name9-methyl-3-aza-10-azoniatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene chloride
PubChem CID20581
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name9-methyl-3-aza-10-azoniatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene chloride
SMILESCC1[NH2+]CCc2c[nH]c3cccc1c23.[Cl-]
InChIInChI=1S/C12H14N2.ClH/c1-8-10-3-2-4-11-12(10)9(7-14-11)5-6-13-8;/h2-4,7-8,13-14H,5-6H2,1H3;1H
InChIKeyYQGWWPIFPHGHTG-UHFFFAOYSA-N
XLogP-1.65
TPSA32.40 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 5-1.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

(9S,10S)-10-(methylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ol
CID 3061865
9-benzyl-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one
CID 178135951
1,3,4,5-tetrahydrobenzo[cd]indole
CID 13123297
(4S,5S)-4-amino-1,3,4,5-tetrahydrobenzo[cd]indol-5-ol
CID 131862945
(6aR,9R,10aR)-9-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-7-ide;praseodymium
CID 59890630
9-(benzylsulfanylmethyl)-3,11-diazatricyclo[6.5.1.04,14]tetradeca-1,4,6,8(14)-tetraen-10-one;molecular hydrogen
CID 178136016
ethane;5-ethyl-N,N-dimethyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine
CID 142194424
(4R)-5-butyl-4-ethyl-1,3,4,5-tetrahydrobenzo[cd]indole
CID 71016251
10,15-diazapentacyclo[11.6.1.02,11.03,8.016,20]icosa-1(20),3,5,7,13,16,18-heptaene
CID 13491943
CID 67851799
CID 67851799
(4R)-4-ethyl-5-(2-methylbutyl)-1,3,4,5-tetrahydrobenzo[cd]indole
CID 71016242
(2R,7S)-2,7-dimethyl-6-propyl-6,11-diazatricyclo[7.6.1.012,16]hexadeca-1(16),9,12,14-tetraene
CID 71016257

Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-aza-10-azoniatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene chloride?
The IUPAC name of 9-methyl-3-aza-10-azoniatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene chloride (CID 20581) is 9-methyl-3-aza-10-azoniatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene chloride.
What is the SMILES notation for 9-methyl-3-aza-10-azoniatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene chloride?
The canonical SMILES for 9-methyl-3-aza-10-azoniatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene chloride is CC1[NH2+]CCc2c[nH]c3cccc1c23.[Cl-].
What is the InChIKey of 9-methyl-3-aza-10-azoniatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene chloride?
The InChIKey is YQGWWPIFPHGHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2.ClH/c1-8-10-3-2-4-11-12(10)9(7-14-11)5-6-13-8;/h2-4,7-8,13-14H,5-6H2,1H3;1H.
What are the key properties of 9-methyl-3-aza-10-azoniatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene chloride?
9-methyl-3-aza-10-azoniatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene chloride has a molecular weight of 222.72 g/mol, XLogP of -1.65, 0 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-aza-10-azoniatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene chloride is sourced from PubChem (CID 20581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).