methyl 2-[[4-(diethylamino)phenyl]-methylhydrazinylidene]-2-(1-methylquinolin-1-ium-4-yl)acetate

C24H29N4O2+ — CID 76699865

IUPACmethyl 2-[[4-(diethylamino)phenyl]-methylhydrazinylidene]-2-(1-methylquinolin-1-ium-4-yl)acetate
SMILESCCN(CC)c1ccc(N(C)N=C(C(=O)OC)c2cc[n+](C)c3ccccc23)cc1
InChIInChI=1S/C24H29N4O2/c1-6-28(7-2)19-14-12-18(13-15-19)27(4)25-23(24(29)30-5)21-16-17-26(3)22-11-9-8-10-20(21)22/h8-17H,6-7H2,1-5H3/q+1
InChIKeyGVPJFDXWIZCILH-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.52
Rot. Bonds7

About methyl 2-[[4-(diethylamino)phenyl]-methylhydrazinylidene]-2-(1-methylquinolin-1-ium-4-yl)acetate

methyl 2-[[4-(diethylamino)phenyl]-methylhydrazinylidene]-2-(1-methylquinolin-1-ium-4-yl)acetate (PubChem CID 76699865) has the molecular formula C24H29N4O2+ and a molecular weight of 405.52 g/mol. Its IUPAC name is methyl 2-[[4-(diethylamino)phenyl]-methylhydrazinylidene]-2-(1-methylquinolin-1-ium-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(diethylamino)phenyl]-methylhydrazinylidene]-2-(1-methylquinolin-1-ium-4-yl)acetate
PubChem CID76699865
Molecular FormulaC24H29N4O2+
Molecular Weight405.52 g/mol
Exact Mass405.23
IUPAC Namemethyl 2-[[4-(diethylamino)phenyl]-methylhydrazinylidene]-2-(1-methylquinolin-1-ium-4-yl)acetate
SMILESCCN(CC)c1ccc(N(C)N=C(C(=O)OC)c2cc[n+](C)c3ccccc23)cc1
InChIInChI=1S/C24H29N4O2/c1-6-28(7-2)19-14-12-18(13-15-19)27(4)25-23(24(29)30-5)21-16-17-26(3)22-11-9-8-10-20(21)22/h8-17H,6-7H2,1-5H3/q+1
InChIKeyGVPJFDXWIZCILH-UHFFFAOYSA-N
XLogP3.52
TPSA49.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', '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

4-N,4-N-diethyl-1-N-methyl-1-N-[(1-methylquinolin-1-ium-4-yl)methylideneamino]benzene-1,4-diamine
CID 66700835
N-methyl-N-[1-(1-methylquinolin-1-ium-4-yl)ethylideneamino]-4-pyrrolidin-1-ylaniline
CID 76699698
4-N,4-N-diethyl-1-N-methyl-1-N-[1-(1-methylquinolin-1-ium-2-yl)ethylideneamino]benzene-1,4-diamine
CID 76699788
N,N-diethyl-1-methylquinolin-1-ium-7-amine
CID 11551873
ethyl (2Z)-2-[[4-(diethylamino)-2-ethoxyphenyl]-methylhydrazinylidene]-2-(1,3-dimethylimidazol-1-ium-2-yl)acetate
CID 89320425
methyl 2-[methyl-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)hydrazinylidene]-2-(1-methylpyridin-1-ium-2-yl)acetate
CID 76699729
4-N,4-N-diethyl-1-N-methyl-1-N-[(Z)-[(E)-2-[2-(methylamino)phenyl]but-2-enylidene]amino]benzene-1,4-diamine
CID 143569061
methyl 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 134310378
bis[4-(diethylamino)phenyl]methanone;bis[4-(dimethylamino)phenyl]methanone;diphenylmethanone
CID 161451495
N-[[4-(diethylamino)phenyl]methyl]-2-methoxyacetamide
CID 99839723
N-[[4-(diethylamino)phenyl]methyl]-2-phenylacetamide
CID 99839692
2-(4-bromonaphthalen-1-yl)oxy-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 41271374

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(diethylamino)phenyl]-methylhydrazinylidene]-2-(1-methylquinolin-1-ium-4-yl)acetate?
The IUPAC name of methyl 2-[[4-(diethylamino)phenyl]-methylhydrazinylidene]-2-(1-methylquinolin-1-ium-4-yl)acetate (CID 76699865) is methyl 2-[[4-(diethylamino)phenyl]-methylhydrazinylidene]-2-(1-methylquinolin-1-ium-4-yl)acetate.
What is the SMILES notation for methyl 2-[[4-(diethylamino)phenyl]-methylhydrazinylidene]-2-(1-methylquinolin-1-ium-4-yl)acetate?
The canonical SMILES for methyl 2-[[4-(diethylamino)phenyl]-methylhydrazinylidene]-2-(1-methylquinolin-1-ium-4-yl)acetate is CCN(CC)c1ccc(N(C)N=C(C(=O)OC)c2cc[n+](C)c3ccccc23)cc1.
What is the InChIKey of methyl 2-[[4-(diethylamino)phenyl]-methylhydrazinylidene]-2-(1-methylquinolin-1-ium-4-yl)acetate?
The InChIKey is GVPJFDXWIZCILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N4O2/c1-6-28(7-2)19-14-12-18(13-15-19)27(4)25-23(24(29)30-5)21-16-17-26(3)22-11-9-8-10-20(21)22/h8-17H,6-7H2,1-5H3/q+1.
What are the key properties of methyl 2-[[4-(diethylamino)phenyl]-methylhydrazinylidene]-2-(1-methylquinolin-1-ium-4-yl)acetate?
methyl 2-[[4-(diethylamino)phenyl]-methylhydrazinylidene]-2-(1-methylquinolin-1-ium-4-yl)acetate has a molecular weight of 405.52 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(diethylamino)phenyl]-methylhydrazinylidene]-2-(1-methylquinolin-1-ium-4-yl)acetate is sourced from PubChem (CID 76699865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).