N-(diaminomethylidene)-1-oxido-4-(2,4,6-trifluorophenyl)quinolin-1-ium-6-carboxamide

C17H11F3N4O2 — CID 67961396

IUPACN-(diaminomethylidene)-1-oxido-4-(2,4,6-trifluorophenyl)quinolin-1-ium-6-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(c1)c(-c1c(F)cc(F)cc1F)cc[n+]2[O-]
InChIInChI=1S/C17H11F3N4O2/c18-9-6-12(19)15(13(20)7-9)10-3-4-24(26)14-2-1-8(5-11(10)14)16(25)23-17(21)22/h1-7H,(H4,21,22,23,25)
InChIKeyJZLMCBIXKDODEG-UHFFFAOYSA-N
MW360.30 g/mol
LogP1.97
Rot. Bonds2

About N-(diaminomethylidene)-1-oxido-4-(2,4,6-trifluorophenyl)quinolin-1-ium-6-carboxamide

N-(diaminomethylidene)-1-oxido-4-(2,4,6-trifluorophenyl)quinolin-1-ium-6-carboxamide (PubChem CID 67961396) has the molecular formula C17H11F3N4O2 and a molecular weight of 360.30 g/mol. Its IUPAC name is N-(diaminomethylidene)-1-oxido-4-(2,4,6-trifluorophenyl)quinolin-1-ium-6-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-1-oxido-4-(2,4,6-trifluorophenyl)quinolin-1-ium-6-carboxamide
PubChem CID67961396
Molecular FormulaC17H11F3N4O2
Molecular Weight360.30 g/mol
Exact Mass360.08
IUPAC NameN-(diaminomethylidene)-1-oxido-4-(2,4,6-trifluorophenyl)quinolin-1-ium-6-carboxamide
SMILESNC(N)=NC(=O)c1ccc2c(c1)c(-c1c(F)cc(F)cc1F)cc[n+]2[O-]
InChIInChI=1S/C17H11F3N4O2/c18-9-6-12(19)15(13(20)7-9)10-3-4-24(26)14-2-1-8(5-11(10)14)16(25)23-17(21)22/h1-7H,(H4,21,22,23,25)
InChIKeyJZLMCBIXKDODEG-UHFFFAOYSA-N
XLogP1.97
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-8-(2,4,6-trifluorophenyl)naphthalene-2-carboxamide
CID 46865262
6-N-(diaminomethylidene)-4-(2,4,6-trifluorophenyl)quinoline-2,6-dicarboxamide
CID 67961397
N-(diaminomethylidene)-2-(trifluoromethyl)-4-(2,4,6-trifluorophenyl)quinoline-6-carboxamide
CID 88533346
4-(4-chloro-2,6-difluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
CID 67961380
N-(diaminomethylidene)-8-(2,4,6-trifluoro-3-hydroxyphenyl)naphthalene-2-carboxamide
CID 58553330
N-(diaminomethylidene)-3-methyl-4-(2,4,6-trifluorophenyl)-2H-chromene-6-carboxamide
CID 58406759
N-(diaminomethylidene)-2,8-dimethyl-4-(2,4,6-trifluorophenyl)quinoline-6-carboxamide
CID 67961445
4-(2-chloro-5-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
CID 67961427
N-(diaminomethylidene)-8-(4-fluorophenyl)naphthalene-2-carboxamide
CID 58553663
1-(2-chloro-4-fluorophenyl)-N-(diaminomethylidene)-4-fluoroisoquinoline-7-carboxamide
CID 50923444
3-acetyl-N-(diaminomethylidene)-4-fluorobenzamide
CID 22078535
4-(2-chloro-6-fluorophenyl)-N-(diaminomethylidene)quinoline-6-carboxamide
CID 67961379

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-1-oxido-4-(2,4,6-trifluorophenyl)quinolin-1-ium-6-carboxamide?
The IUPAC name of N-(diaminomethylidene)-1-oxido-4-(2,4,6-trifluorophenyl)quinolin-1-ium-6-carboxamide (CID 67961396) is N-(diaminomethylidene)-1-oxido-4-(2,4,6-trifluorophenyl)quinolin-1-ium-6-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-1-oxido-4-(2,4,6-trifluorophenyl)quinolin-1-ium-6-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-1-oxido-4-(2,4,6-trifluorophenyl)quinolin-1-ium-6-carboxamide is NC(N)=NC(=O)c1ccc2c(c1)c(-c1c(F)cc(F)cc1F)cc[n+]2[O-].
What is the InChIKey of N-(diaminomethylidene)-1-oxido-4-(2,4,6-trifluorophenyl)quinolin-1-ium-6-carboxamide?
The InChIKey is JZLMCBIXKDODEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4O2/c18-9-6-12(19)15(13(20)7-9)10-3-4-24(26)14-2-1-8(5-11(10)14)16(25)23-17(21)22/h1-7H,(H4,21,22,23,25).
What are the key properties of N-(diaminomethylidene)-1-oxido-4-(2,4,6-trifluorophenyl)quinolin-1-ium-6-carboxamide?
N-(diaminomethylidene)-1-oxido-4-(2,4,6-trifluorophenyl)quinolin-1-ium-6-carboxamide has a molecular weight of 360.30 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1-oxido-4-(2,4,6-trifluorophenyl)quinolin-1-ium-6-carboxamide is sourced from PubChem (CID 67961396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).