N-(diaminomethylidene)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide;methanesulfonic acid

C20H22N4O4S — CID 23204013

IUPACN-(diaminomethylidene)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1ccc(-c2cc(C(=O)N=C(N)N)c3ccccc3n2)cc1C
InChIInChI=1S/C19H18N4O.CH4O3S/c1-11-7-8-13(9-12(11)2)17-10-15(18(24)23-19(20)21)14-5-3-4-6-16(14)22-17;1-5(2,3)4/h3-10H,1-2H3,(H4,20,21,23,24);1H3,(H,2,3,4)
InChIKeyWAGVXECVCCUFKG-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.44
Rot. Bonds2

About N-(diaminomethylidene)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide;methanesulfonic acid

N-(diaminomethylidene)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide;methanesulfonic acid (PubChem CID 23204013) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide;methanesulfonic acid.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide;methanesulfonic acid
PubChem CID23204013
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC NameN-(diaminomethylidene)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1ccc(-c2cc(C(=O)N=C(N)N)c3ccccc3n2)cc1C
InChIInChI=1S/C19H18N4O.CH4O3S/c1-11-7-8-13(9-12(11)2)17-10-15(18(24)23-19(20)21)14-5-3-4-6-16(14)22-17;1-5(2,3)4/h3-10H,1-2H3,(H4,20,21,23,24);1H3,(H,2,3,4)
InChIKeyWAGVXECVCCUFKG-UHFFFAOYSA-N
XLogP2.44
TPSA148.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(2-chlorophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide;methanesulfonic acid
CID 23204031
2-(4-bromophenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
CID 19955905
N-(diaminomethylidene)-2-(2,4-dimethylphenyl)quinoline-4-carboxamide
CID 19955910
2-(3,4-dimethylphenyl)-N-[4-[[2-(3,4-dimethylphenyl)quinoline-4-carbonyl]amino]phenyl]quinoline-4-carboxamide
CID 4144858
N-(diaminomethylidene)-2-[3-(3,3-dimethylbutan-2-yl)phenyl]quinoline-4-carboxamide
CID 19955997
N-(diaminomethylidene)-2-[4-(2,2-dimethylbutyl)phenyl]quinoline-4-carboxamide
CID 22372954
2-(3,4-dimethylphenyl)-N-nonylquinoline-4-carboxamide
CID 4090468
2-(3,4-dimethylphenyl)-N-(6-methyl-2-pyridinyl)quinoline-4-carboxamide
CID 4060767
2-(3-cyclohexylphenyl)-N-(diaminomethylidene)quinoline-4-carboxamide
CID 19955732
N-(diaminomethylidene)-2-[3-(ethoxymethoxy)phenyl]quinoline-4-carboxamide
CID 19955653
2-(3,4-dimethylphenyl)-N-[(E)-1-[3-(methanesulfonamido)phenyl]ethylideneamino]quinoline-4-carboxamide
CID 17349546
N-benzyl-2-(3,4-dimethylphenyl)-N-methylquinoline-4-carboxamide
CID 995912

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide;methanesulfonic acid?
The IUPAC name of N-(diaminomethylidene)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide;methanesulfonic acid (CID 23204013) is N-(diaminomethylidene)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide;methanesulfonic acid.
What is the SMILES notation for N-(diaminomethylidene)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide;methanesulfonic acid?
The canonical SMILES for N-(diaminomethylidene)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide;methanesulfonic acid is CS(=O)(=O)O.Cc1ccc(-c2cc(C(=O)N=C(N)N)c3ccccc3n2)cc1C.
What is the InChIKey of N-(diaminomethylidene)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide;methanesulfonic acid?
The InChIKey is WAGVXECVCCUFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O.CH4O3S/c1-11-7-8-13(9-12(11)2)17-10-15(18(24)23-19(20)21)14-5-3-4-6-16(14)22-17;1-5(2,3)4/h3-10H,1-2H3,(H4,20,21,23,24);1H3,(H,2,3,4).
What are the key properties of N-(diaminomethylidene)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide;methanesulfonic acid?
N-(diaminomethylidene)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide;methanesulfonic acid has a molecular weight of 414.49 g/mol, XLogP of 2.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide;methanesulfonic acid is sourced from PubChem (CID 23204013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).