4-[[4-[4-(dimethylamino)pyridin-1-ium-1-yl]-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate

C24H23N7O2 — CID 58895141

IUPAC4-[[4-[4-(dimethylamino)pyridin-1-ium-1-yl]-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCc1ccc(Nc2nc(Nc3ccc(C(=O)[O-])cc3)nc(-[n+]3ccc(N(C)C)cc3)n2)cc1
InChIInChI=1S/C24H23N7O2/c1-16-4-8-18(9-5-16)25-22-27-23(26-19-10-6-17(7-11-19)21(32)33)29-24(28-22)31-14-12-20(13-15-31)30(2)3/h4-15H,1-3H3,(H2-,25,26,27,28,29,32,33)
InChIKeyDMCAYXOJTBXWLU-UHFFFAOYSA-N
MW441.50 g/mol
LogP2.37
Rot. Bonds7

About 4-[[4-[4-(dimethylamino)pyridin-1-ium-1-yl]-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate

4-[[4-[4-(dimethylamino)pyridin-1-ium-1-yl]-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 58895141) has the molecular formula C24H23N7O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 4-[[4-[4-(dimethylamino)pyridin-1-ium-1-yl]-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Name4-[[4-[4-(dimethylamino)pyridin-1-ium-1-yl]-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID58895141
Molecular FormulaC24H23N7O2
Molecular Weight441.50 g/mol
Exact Mass441.19
IUPAC Name4-[[4-[4-(dimethylamino)pyridin-1-ium-1-yl]-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCc1ccc(Nc2nc(Nc3ccc(C(=O)[O-])cc3)nc(-[n+]3ccc(N(C)C)cc3)n2)cc1
InChIInChI=1S/C24H23N7O2/c1-16-4-8-18(9-5-16)25-22-27-23(26-19-10-6-17(7-11-19)21(32)33)29-24(28-22)31-14-12-20(13-15-31)30(2)3/h4-15H,1-3H3,(H2-,25,26,27,28,29,32,33)
InChIKeyDMCAYXOJTBXWLU-UHFFFAOYSA-N
XLogP2.37
TPSA109.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-carboxyanilino)-6-[4-(dimethylamino)phenyl]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 90753530
1-[4,6-bis[4-(dimethylamino)pyridin-1-ium-1-yl]-1,3,5-triazin-2-yl]-N,N-dimethylpyridin-1-ium-4-amine trichloride
CID 13350080
N-[4-[[4-(4-acetamidoanilino)-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 159166665
2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109314145
gadolinium(3+);tris(4-methylbenzoate)
CID 159199337
mercury(2+);bis(4-methylbenzoate)
CID 22604467
azanium 4-methylbenzoate
CID 67114247
tetrazinc;hexakis(4-methylbenzoate);oxygen(2-)
CID 139137478
tritio 4-[[4,6-bis(4-tritiooxycarbonylanilino)-1,3,5-triazin-2-yl]amino]benzoate
CID 59896760
4-(dimethylamino)-N-[2-(4-methylanilino)phenyl]benzamide
CID 108745006
1-[4-[4-(dimethylamino)anilino]phenyl]ethanone
CID 82536662
2-[[4,6-bis(4-methylanilino)-1,3,5-triazin-2-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 21371638

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(dimethylamino)pyridin-1-ium-1-yl]-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of 4-[[4-[4-(dimethylamino)pyridin-1-ium-1-yl]-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate (CID 58895141) is 4-[[4-[4-(dimethylamino)pyridin-1-ium-1-yl]-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for 4-[[4-[4-(dimethylamino)pyridin-1-ium-1-yl]-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for 4-[[4-[4-(dimethylamino)pyridin-1-ium-1-yl]-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate is Cc1ccc(Nc2nc(Nc3ccc(C(=O)[O-])cc3)nc(-[n+]3ccc(N(C)C)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[4-(dimethylamino)pyridin-1-ium-1-yl]-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is DMCAYXOJTBXWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O2/c1-16-4-8-18(9-5-16)25-22-27-23(26-19-10-6-17(7-11-19)21(32)33)29-24(28-22)31-14-12-20(13-15-31)30(2)3/h4-15H,1-3H3,(H2-,25,26,27,28,29,32,33).
What are the key properties of 4-[[4-[4-(dimethylamino)pyridin-1-ium-1-yl]-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
4-[[4-[4-(dimethylamino)pyridin-1-ium-1-yl]-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 441.50 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(dimethylamino)pyridin-1-ium-1-yl]-6-(4-methylanilino)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 58895141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).