3-amino-5-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid

C24H25N3O3 — CID 102445105

IUPAC3-amino-5-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid
SMILESCN(C)c1ccc(C(=C2C=C(N)C=C(C(=O)O)C2=O)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C24H25N3O3/c1-26(2)18-9-5-15(6-10-18)22(16-7-11-19(12-8-16)27(3)4)20-13-17(25)14-21(23(20)28)24(29)30/h5-14H,25H2,1-4H3,(H,29,30)
InChIKeyDSMQISRXHCMATP-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.06
Rot. Bonds5

About 3-amino-5-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid

3-amino-5-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 102445105) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 3-amino-5-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID102445105
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name3-amino-5-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid
SMILESCN(C)c1ccc(C(=C2C=C(N)C=C(C(=O)O)C2=O)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C24H25N3O3/c1-26(2)18-9-5-15(6-10-18)22(16-7-11-19(12-8-16)27(3)4)20-13-17(25)14-21(23(20)28)24(29)30/h5-14H,25H2,1-4H3,(H,29,30)
InChIKeyDSMQISRXHCMATP-UHFFFAOYSA-N
XLogP3.06
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-[bis[4-(dimethylamino)phenyl]methylidene]-1-oxonaphthalene-2-carboxylic acid
CID 102445110
3-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 71434430
4-aminobenzoic acid;4-N,4-N-dimethylbenzene-1,4-diamine
CID 144734736
CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
4-(dimethylamino)benzoic acid;ethanamine
CID 159433676
3-[bis[4-(diethylamino)phenyl]methylidene]-5-methyl-6-oxocyclohexa-1,4-diene-1-carboxylic acid
CID 21131176
2-[4-(dimethylamino)benzoyl]oxyethyl 4-(dimethylamino)benzoate
CID 12811915
[4-(dimethylamino)phenyl]-phenylmethanone
CID 10737
2-[bis(2-hydroxypropan-2-yl)amino]propan-2-ol;4-(dimethylamino)benzoic acid
CID 174923896
[amino-[4-(dimethylamino)phenyl]methylidene]azanium
CID 6346842
4-(dimethylamino)benzoic acid;ethoxyethane
CID 69006892

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 3-amino-5-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid (CID 102445105) is 3-amino-5-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3-amino-5-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3-amino-5-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid is CN(C)c1ccc(C(=C2C=C(N)C=C(C(=O)O)C2=O)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 3-amino-5-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is DSMQISRXHCMATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-26(2)18-9-5-15(6-10-18)22(16-7-11-19(12-8-16)27(3)4)20-13-17(25)14-21(23(20)28)24(29)30/h5-14H,25H2,1-4H3,(H,29,30).
What are the key properties of 3-amino-5-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid?
3-amino-5-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 403.48 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[bis[4-(dimethylamino)phenyl]methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 102445105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).