N-methyl-N-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine

C21H27N4+ — CID 76699887

IUPACN-methyl-N-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine
SMILESCC(=NN(C)c1cc2c3c(c1)CCCN3CCC2)c1cccc[n+]1C
InChIInChI=1S/C21H27N4/c1-16(20-10-4-5-11-23(20)2)22-24(3)19-14-17-8-6-12-25-13-7-9-18(15-19)21(17)25/h4-5,10-11,14-15H,6-9,12-13H2,1-3H3/q+1
InChIKeyHQYFLAOTNAQIAX-UHFFFAOYSA-N
MW335.48 g/mol
LogP3.07
Rot. Bonds3

About N-methyl-N-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine

N-methyl-N-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine (PubChem CID 76699887) has the molecular formula C21H27N4+ and a molecular weight of 335.48 g/mol. Its IUPAC name is N-methyl-N-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine.

Molecular Properties

Compound NameN-methyl-N-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine
PubChem CID76699887
Molecular FormulaC21H27N4+
Molecular Weight335.48 g/mol
Exact Mass335.22
IUPAC NameN-methyl-N-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine
SMILESCC(=NN(C)c1cc2c3c(c1)CCCN3CCC2)c1cccc[n+]1C
InChIInChI=1S/C21H27N4/c1-16(20-10-4-5-11-23(20)2)22-24(3)19-14-17-8-6-12-25-13-7-9-18(15-19)21(17)25/h4-5,10-11,14-15H,6-9,12-13H2,1-3H3/q+1
InChIKeyHQYFLAOTNAQIAX-UHFFFAOYSA-N
XLogP3.07
TPSA22.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine
CID 76699744
N-methyl-N-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]-4-pyrrolidin-1-ylnaphthalen-1-amine
CID 76699858
methyl 2-[methyl-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)hydrazinylidene]-2-(1-methylpyridin-1-ium-2-yl)acetate
CID 76699729
N-[4-[2-[4-[N-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)anilino]phenyl]-1,2-diphenylethenyl]phenyl]-N-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine
CID 123354425
N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylaniline
CID 76699698
methyl (2Z)-2-[[4-(4-aminoanilino)phenyl]-methylhydrazinylidene]-2-(1-methylpyridin-1-ium-2-yl)acetate;methyl (2Z)-2-[1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl(methyl)hydrazinylidene]-2-(1-methylpyridin-1-ium-2-yl)acetate;methyl (2Z)-2-[[4-[4-(diethylamino)anilino]phenyl]-methylhydrazinylidene]-2-(1-methylpyridin-1-ium-2-yl)acetate;methyl (2Z)-2-[(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-methylhydrazinylidene]-2-(1-methylpyridin-1-ium-2-yl)acetate;methyl (2Z)-2-[(7-hydroxy-1-methyl-3,4-dihydro-2H-quinolin-6-yl)-methylhydrazinylidene]-2-(1-methylpyridin-1-ium-2-yl)acetate;methyl (2Z)-2-[methyl-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)hydrazinylidene]-2-(1-methylpyridin-1-ium-2-yl)acetate;methyl (2Z)-2-(1-methylpyridin-1-ium-2-yl)-2-[methyl-(4-pyrrolidin-1-ylphenyl)hydrazinylidene]acetate
CID 172971793
7-ethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 70876138
acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol
CID 21117308
1-N-[4-(diethylamino)phenyl]-4-N-methyl-4-N-[(E)-1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]benzene-1,4-diamine;N,1-dimethyl-N-[(E)-1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]-3,4-dihydro-2H-quinolin-6-amine;6-methoxy-N-methyl-N-[(E)-1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine;1-methyl-6-[methyl-[(E)-1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]amino]-3,4-dihydro-2H-quinolin-7-ol;7-[methyl-[(E)-1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]amino]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-6-ol;N-methyl-N-[(E)-1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine;N-methyl-N-[(E)-1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]-4-pyrrolidin-1-ylnaphthalen-1-amine
CID 172986088
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl-[4-(hydroxymethyl)phenyl]methanone
CID 10063823
methyl 4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carbonyl)benzoate
CID 10065527
N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylnaphthalen-1-amine
CID 76699855

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine?
The IUPAC name of N-methyl-N-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine (CID 76699887) is N-methyl-N-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine.
What is the SMILES notation for N-methyl-N-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine?
The canonical SMILES for N-methyl-N-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine is CC(=NN(C)c1cc2c3c(c1)CCCN3CCC2)c1cccc[n+]1C.
What is the InChIKey of N-methyl-N-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine?
The InChIKey is HQYFLAOTNAQIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N4/c1-16(20-10-4-5-11-23(20)2)22-24(3)19-14-17-8-6-12-25-13-7-9-18(15-19)21(17)25/h4-5,10-11,14-15H,6-9,12-13H2,1-3H3/q+1.
What are the key properties of N-methyl-N-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine?
N-methyl-N-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine has a molecular weight of 335.48 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(1-methylpyridin-1-ium-2-yl)ethylideneamino]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-amine is sourced from PubChem (CID 76699887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).