[2-methyl-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-4-methylpyrazin-4-ium-2-carboximidate

C27H36N7O+ — CID 90726289

IUPAC[2-methyl-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-4-methylpyrazin-4-ium-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1C)c1nc(-c2ccc(CC(C)C)cc2CN)c[n+](C)c1N
InChIInChI=1S/C27H35N7O/c1-16(2)10-18-6-9-22(20(12-18)13-28)23-15-34(5)25(29)24(33-23)27(31)35-26(30)21-8-7-19(14-32-4)11-17(21)3/h6-9,11-12,15-16,29-32H,10,13-14,28H2,1-5H3/p+1/b30-26+,31-27-
InChIKeyNYIGEQFPODCOEU-FDMCKTFZSA-O
MW474.63 g/mol
LogP3.21
Rot. Bonds8

About [2-methyl-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-4-methylpyrazin-4-ium-2-carboximidate

[2-methyl-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-4-methylpyrazin-4-ium-2-carboximidate (PubChem CID 90726289) has the molecular formula C27H36N7O+ and a molecular weight of 474.63 g/mol. Its IUPAC name is [2-methyl-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-4-methylpyrazin-4-ium-2-carboximidate.

Molecular Properties

Compound Name[2-methyl-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-4-methylpyrazin-4-ium-2-carboximidate
PubChem CID90726289
Molecular FormulaC27H36N7O+
Molecular Weight474.63 g/mol
Exact Mass474.30
IUPAC Name[2-methyl-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-4-methylpyrazin-4-ium-2-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1C)c1nc(-c2ccc(CC(C)C)cc2CN)c[n+](C)c1N
InChIInChI=1S/C27H35N7O/c1-16(2)10-18-6-9-22(20(12-18)13-28)23-15-34(5)25(29)24(33-23)27(31)35-26(30)21-8-7-19(14-32-4)11-17(21)3/h6-9,11-12,15-16,29-32H,10,13-14,28H2,1-5H3/p+1/b30-26+,31-27-
InChIKeyNYIGEQFPODCOEU-FDMCKTFZSA-O
XLogP3.21
TPSA137.77 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-methyl-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-4-methylpyrazin-4-ium-2-carboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-fluoro-4-(methylaminomethyl)benzenecarboximidoyl] 6-[4-(4-hydroxy-4-methylpentan-2-yl)sulfinylphenyl]-3-methylpyrazine-2-carboximidate;molecular hydrogen;hydrate
CID 158040198
[4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[4-[2-(dimethylamino)ethylsulfonyl]phenyl]pyrazine-2-carboximidate
CID 122648020
[2-fluoro-4-[(oxetan-3-ylamino)methyl]benzenecarboximidoyl] 3-methyl-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate
CID 157497569
[[1,6-dimethyl-3-(4-propan-2-ylsulfinylphenyl)-2H-pyrazin-5-yl]-(methylamino)methyl] 2-methyl-4-(methylaminomethyl)benzenecarboximidate
CID 135270503
[4-[(2-methoxyethylamino)methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate
CID 122648074
[4-[[2-(dimethylamino)ethylamino]methyl]benzenecarboximidoyl] 3-amino-6-(4-propan-2-ylsulfonylphenyl)pyrazine-2-carboximidate
CID 122648090
1-[4-(4-fluoro-2-methylphenyl)-3-methylphenyl]-N-methylmethanamine
CID 66481802
[4-tert-butyl-1-methyl-6-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 159368810
trimethyl-[1-methyl-6-[2-methyl-4-(2-methylpropyl)phenyl]-4-propan-2-ylpyridin-1-ium-3-yl]silane
CID 158976936
N-methyl-1-[3-methyl-4-(4-propan-2-ylphenyl)phenyl]methanamine
CID 66481817
1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium
CID 158625991
2-methyl-4-[4-(methylaminomethyl)phenoxy]benzamide
CID 106486919

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-4-methylpyrazin-4-ium-2-carboximidate?
The IUPAC name of [2-methyl-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-4-methylpyrazin-4-ium-2-carboximidate (CID 90726289) is [2-methyl-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-4-methylpyrazin-4-ium-2-carboximidate.
What is the SMILES notation for [2-methyl-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-4-methylpyrazin-4-ium-2-carboximidate?
The canonical SMILES for [2-methyl-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-4-methylpyrazin-4-ium-2-carboximidate is [H]/N=C(\O/C(=N/[H])c1ccc(CNC)cc1C)c1nc(-c2ccc(CC(C)C)cc2CN)c[n+](C)c1N.
What is the InChIKey of [2-methyl-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-4-methylpyrazin-4-ium-2-carboximidate?
The InChIKey is NYIGEQFPODCOEU-FDMCKTFZSA-O. The full InChI is InChI=1S/C27H35N7O/c1-16(2)10-18-6-9-22(20(12-18)13-28)23-15-34(5)25(29)24(33-23)27(31)35-26(30)21-8-7-19(14-32-4)11-17(21)3/h6-9,11-12,15-16,29-32H,10,13-14,28H2,1-5H3/p+1/b30-26+,31-27-.
What are the key properties of [2-methyl-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-4-methylpyrazin-4-ium-2-carboximidate?
[2-methyl-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-4-methylpyrazin-4-ium-2-carboximidate has a molecular weight of 474.63 g/mol, XLogP of 3.21, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(methylaminomethyl)benzenecarboximidoyl] 3-amino-6-[2-(aminomethyl)-4-(2-methylpropyl)phenyl]-4-methylpyrazin-4-ium-2-carboximidate is sourced from PubChem (CID 90726289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).