3-[2-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethylperoxymethyl]benzoic acid

C26H26N4O6 — CID 20737172

IUPAC3-[2-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethylperoxymethyl]benzoic acid
SMILES[C-]#[N+]C1=C(C)/C(=N/c2ccc(N(C)C)cc2C)C(=O)N(CCOOCc2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C26H26N4O6/c1-16-13-20(29(4)5)9-10-21(16)28-23-17(2)22(27-3)24(31)30(25(23)32)11-12-35-36-15-18-7-6-8-19(14-18)26(33)34/h6-10,13-14H,11-12,15H2,1-2,4-5H3,(H,33,34)/b28-23-
InChIKeyHKVPWXOMQJBBLH-NFFVHWSESA-N
MW490.52 g/mol
LogP3.54
Rot. Bonds9

About 3-[2-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethylperoxymethyl]benzoic acid

3-[2-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethylperoxymethyl]benzoic acid (PubChem CID 20737172) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is 3-[2-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethylperoxymethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethylperoxymethyl]benzoic acid
PubChem CID20737172
Molecular FormulaC26H26N4O6
Molecular Weight490.52 g/mol
Exact Mass490.19
IUPAC Name3-[2-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethylperoxymethyl]benzoic acid
SMILES[C-]#[N+]C1=C(C)/C(=N/c2ccc(N(C)C)cc2C)C(=O)N(CCOOCc2cccc(C(=O)O)c2)C1=O
InChIInChI=1S/C26H26N4O6/c1-16-13-20(29(4)5)9-10-21(16)28-23-17(2)22(27-3)24(31)30(25(23)32)11-12-35-36-15-18-7-6-8-19(14-18)26(33)34/h6-10,13-14H,11-12,15H2,1-2,4-5H3,(H,33,34)/b28-23-
InChIKeyHKVPWXOMQJBBLH-NFFVHWSESA-N
XLogP3.54
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
CID 22900471
3-[3-[4-(dimethylamino)phenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]-4-hydroxybenzoic acid
CID 20713135
3-(dimethylamino)benzoic acid;1H-pyrrole
CID 174771753
3-[7-(4-carboxyphenyl)-5-[4-(dimethylamino)-2,6-dimethylphenyl]imino-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid
CID 22900483
3-[(2-amino-2-methylpropoxy)methyl]benzoic acid
CID 82353223
CID 59943442
CID 59943442
3-(N,3,4-trimethylanilino)benzoic acid
CID 117029291
3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid
CID 28824086
3-[methyl(2-phenylethyl)carbamoyl]benzoic acid
CID 65487165
3-[(4-bromo-N-methylanilino)methyl]benzoic acid
CID 115221790
3-[[2-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 6523277
3-[[4-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126202491

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethylperoxymethyl]benzoic acid?
The IUPAC name of 3-[2-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethylperoxymethyl]benzoic acid (CID 20737172) is 3-[2-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethylperoxymethyl]benzoic acid.
What is the SMILES notation for 3-[2-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethylperoxymethyl]benzoic acid?
The canonical SMILES for 3-[2-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethylperoxymethyl]benzoic acid is [C-]#[N+]C1=C(C)/C(=N/c2ccc(N(C)C)cc2C)C(=O)N(CCOOCc2cccc(C(=O)O)c2)C1=O.
What is the InChIKey of 3-[2-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethylperoxymethyl]benzoic acid?
The InChIKey is HKVPWXOMQJBBLH-NFFVHWSESA-N. The full InChI is InChI=1S/C26H26N4O6/c1-16-13-20(29(4)5)9-10-21(16)28-23-17(2)22(27-3)24(31)30(25(23)32)11-12-35-36-15-18-7-6-8-19(14-18)26(33)34/h6-10,13-14H,11-12,15H2,1-2,4-5H3,(H,33,34)/b28-23-.
What are the key properties of 3-[2-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethylperoxymethyl]benzoic acid?
3-[2-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethylperoxymethyl]benzoic acid has a molecular weight of 490.52 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[4-(dimethylamino)-2-methylphenyl]imino-5-isocyano-4-methyl-2,6-dioxo-1-pyridinyl]ethylperoxymethyl]benzoic acid is sourced from PubChem (CID 20737172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).