N-(diaminomethylidene)-2-(2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid

C15H23N5O8S2 — CID 25011798

IUPACN-(diaminomethylidene)-2-(2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
SMILESCOc1ccccc1-c1nc(C(=O)N=C(N)N)c(C)[nH]1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C13H15N5O2.2CH4O3S/c1-7-10(12(19)18-13(14)15)17-11(16-7)8-5-3-4-6-9(8)20-2;2*1-5(2,3)4/h3-6H,1-2H3,(H,16,17)(H4,14,15,18,19);2*1H3,(H,2,3,4)
InChIKeyCMQVHVYQTIHSRK-UHFFFAOYSA-N
MW465.51 g/mol
LogP-0.18
Rot. Bonds3

About N-(diaminomethylidene)-2-(2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid

N-(diaminomethylidene)-2-(2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid (PubChem CID 25011798) has the molecular formula C15H23N5O8S2 and a molecular weight of 465.51 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
PubChem CID25011798
Molecular FormulaC15H23N5O8S2
Molecular Weight465.51 g/mol
Exact Mass465.10
IUPAC NameN-(diaminomethylidene)-2-(2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
SMILESCOc1ccccc1-c1nc(C(=O)N=C(N)N)c(C)[nH]1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C13H15N5O2.2CH4O3S/c1-7-10(12(19)18-13(14)15)17-11(16-7)8-5-3-4-6-9(8)20-2;2*1-5(2,3)4/h3-6H,1-2H3,(H,16,17)(H4,14,15,18,19);2*1H3,(H,2,3,4)
InChIKeyCMQVHVYQTIHSRK-UHFFFAOYSA-N
XLogP-0.18
TPSA228.12 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 5-0.18
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-(2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The IUPAC name of N-(diaminomethylidene)-2-(2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid (CID 25011798) is N-(diaminomethylidene)-2-(2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid.
What is the SMILES notation for N-(diaminomethylidene)-2-(2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The canonical SMILES for N-(diaminomethylidene)-2-(2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid is COc1ccccc1-c1nc(C(=O)N=C(N)N)c(C)[nH]1.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of N-(diaminomethylidene)-2-(2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The InChIKey is CMQVHVYQTIHSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2.2CH4O3S/c1-7-10(12(19)18-13(14)15)17-11(16-7)8-5-3-4-6-9(8)20-2;2*1-5(2,3)4/h3-6H,1-2H3,(H,16,17)(H4,14,15,18,19);2*1H3,(H,2,3,4).
What are the key properties of N-(diaminomethylidene)-2-(2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
N-(diaminomethylidene)-2-(2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid has a molecular weight of 465.51 g/mol, XLogP of -0.18, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-(2-methoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid is sourced from PubChem (CID 25011798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).