N-(diaminomethylidene)-2-(2,3-dimethoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid

C16H25N5O9S2 — CID 25011780

IUPACN-(diaminomethylidene)-2-(2,3-dimethoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
SMILESCOc1cccc(-c2nc(C(=O)N=C(N)N)c(C)[nH]2)c1OC.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C14H17N5O3.2CH4O3S/c1-7-10(13(20)19-14(15)16)18-12(17-7)8-5-4-6-9(21-2)11(8)22-3;2*1-5(2,3)4/h4-6H,1-3H3,(H,17,18)(H4,15,16,19,20);2*1H3,(H,2,3,4)
InChIKeyWRWFPOSSXMMFGG-UHFFFAOYSA-N
MW495.54 g/mol
LogP-0.18
Rot. Bonds4

About N-(diaminomethylidene)-2-(2,3-dimethoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid

N-(diaminomethylidene)-2-(2,3-dimethoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid (PubChem CID 25011780) has the molecular formula C16H25N5O9S2 and a molecular weight of 495.54 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(2,3-dimethoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(2,3-dimethoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
PubChem CID25011780
Molecular FormulaC16H25N5O9S2
Molecular Weight495.54 g/mol
Exact Mass495.11
IUPAC NameN-(diaminomethylidene)-2-(2,3-dimethoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
SMILESCOc1cccc(-c2nc(C(=O)N=C(N)N)c(C)[nH]2)c1OC.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C14H17N5O3.2CH4O3S/c1-7-10(13(20)19-14(15)16)18-12(17-7)8-5-4-6-9(21-2)11(8)22-3;2*1-5(2,3)4/h4-6H,1-3H3,(H,17,18)(H4,15,16,19,20);2*1H3,(H,2,3,4)
InChIKeyWRWFPOSSXMMFGG-UHFFFAOYSA-N
XLogP-0.18
TPSA237.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 5-0.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-(2,3-dimethoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The IUPAC name of N-(diaminomethylidene)-2-(2,3-dimethoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid (CID 25011780) is N-(diaminomethylidene)-2-(2,3-dimethoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid.
What is the SMILES notation for N-(diaminomethylidene)-2-(2,3-dimethoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The canonical SMILES for N-(diaminomethylidene)-2-(2,3-dimethoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid is COc1cccc(-c2nc(C(=O)N=C(N)N)c(C)[nH]2)c1OC.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of N-(diaminomethylidene)-2-(2,3-dimethoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The InChIKey is WRWFPOSSXMMFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3.2CH4O3S/c1-7-10(13(20)19-14(15)16)18-12(17-7)8-5-4-6-9(21-2)11(8)22-3;2*1-5(2,3)4/h4-6H,1-3H3,(H,17,18)(H4,15,16,19,20);2*1H3,(H,2,3,4).
What are the key properties of N-(diaminomethylidene)-2-(2,3-dimethoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
N-(diaminomethylidene)-2-(2,3-dimethoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid has a molecular weight of 495.54 g/mol, XLogP of -0.18, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-(2,3-dimethoxyphenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid is sourced from PubChem (CID 25011780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).