2-[(1E,3Z)-1-[4-(dimethylamino)phenyl]-5-[4-[methanidyl(methyl)amino]cyclohexa-2,5-dien-1-ylidene]penta-1,3-dien-3-yl]benzoic acid

C28H29N2O2- — CID 88939437

IUPAC2-[(1E,3Z)-1-[4-(dimethylamino)phenyl]-5-[4-[methanidyl(methyl)amino]cyclohexa-2,5-dien-1-ylidene]penta-1,3-dien-3-yl]benzoic acid
SMILES[CH2-]N(C)C1C=CC(=C/C=C(/C=C/c2ccc(N(C)C)cc2)c2ccccc2C(=O)O)C=C1
InChIInChI=1S/C28H29N2O2/c1-29(2)24-17-11-21(12-18-24)9-15-23(26-7-5-6-8-27(26)28(31)32)16-10-22-13-19-25(20-14-22)30(3)4/h5-20,24H,1H2,2-4H3,(H,31,32)/q-1/b16-10+,21-9-,23-15-
InChIKeyFYHMZYTUDNAKCO-JIAWDQKCSA-N
MW425.55 g/mol
LogP5.69
Rot. Bonds7

About 2-[(1E,3Z)-1-[4-(dimethylamino)phenyl]-5-[4-[methanidyl(methyl)amino]cyclohexa-2,5-dien-1-ylidene]penta-1,3-dien-3-yl]benzoic acid

2-[(1E,3Z)-1-[4-(dimethylamino)phenyl]-5-[4-[methanidyl(methyl)amino]cyclohexa-2,5-dien-1-ylidene]penta-1,3-dien-3-yl]benzoic acid (PubChem CID 88939437) has the molecular formula C28H29N2O2- and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[(1E,3Z)-1-[4-(dimethylamino)phenyl]-5-[4-[methanidyl(methyl)amino]cyclohexa-2,5-dien-1-ylidene]penta-1,3-dien-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[(1E,3Z)-1-[4-(dimethylamino)phenyl]-5-[4-[methanidyl(methyl)amino]cyclohexa-2,5-dien-1-ylidene]penta-1,3-dien-3-yl]benzoic acid
PubChem CID88939437
Molecular FormulaC28H29N2O2-
Molecular Weight425.55 g/mol
Exact Mass425.22
IUPAC Name2-[(1E,3Z)-1-[4-(dimethylamino)phenyl]-5-[4-[methanidyl(methyl)amino]cyclohexa-2,5-dien-1-ylidene]penta-1,3-dien-3-yl]benzoic acid
SMILES[CH2-]N(C)C1C=CC(=C/C=C(/C=C/c2ccc(N(C)C)cc2)c2ccccc2C(=O)O)C=C1
InChIInChI=1S/C28H29N2O2/c1-29(2)24-17-11-21(12-18-24)9-15-23(26-7-5-6-8-27(26)28(31)32)16-10-22-13-19-25(20-14-22)30(3)4/h5-20,24H,1H2,2-4H3,(H,31,32)/q-1/b16-10+,21-9-,23-15-
InChIKeyFYHMZYTUDNAKCO-JIAWDQKCSA-N
XLogP5.69
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[4-[(2Z,4E)-5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 22952644
[4-[5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
CID 74895298
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
(E)-2-[bis(benzylsulfanyl)methylidene]-5-[4-(dimethylamino)phenyl]-3-oxopent-4-enoic acid
CID 135005315
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
2-[[4-(dimethylamino)phenyl]carbamoyl]benzoic acid
CID 4544849
[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 132506208
1-cyclohexyl-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54338045
5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-hydroxybenzoic acid
CID 59595410
1-[4-(dimethylamino)phenyl]-5-phenylpent-1-en-3-one
CID 2750650
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
1,5-bis[4-(dimethylamino)phenyl]-2,4-diphenylpenta-1,4-dien-3-one
CID 66673921

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3Z)-1-[4-(dimethylamino)phenyl]-5-[4-[methanidyl(methyl)amino]cyclohexa-2,5-dien-1-ylidene]penta-1,3-dien-3-yl]benzoic acid?
The IUPAC name of 2-[(1E,3Z)-1-[4-(dimethylamino)phenyl]-5-[4-[methanidyl(methyl)amino]cyclohexa-2,5-dien-1-ylidene]penta-1,3-dien-3-yl]benzoic acid (CID 88939437) is 2-[(1E,3Z)-1-[4-(dimethylamino)phenyl]-5-[4-[methanidyl(methyl)amino]cyclohexa-2,5-dien-1-ylidene]penta-1,3-dien-3-yl]benzoic acid.
What is the SMILES notation for 2-[(1E,3Z)-1-[4-(dimethylamino)phenyl]-5-[4-[methanidyl(methyl)amino]cyclohexa-2,5-dien-1-ylidene]penta-1,3-dien-3-yl]benzoic acid?
The canonical SMILES for 2-[(1E,3Z)-1-[4-(dimethylamino)phenyl]-5-[4-[methanidyl(methyl)amino]cyclohexa-2,5-dien-1-ylidene]penta-1,3-dien-3-yl]benzoic acid is [CH2-]N(C)C1C=CC(=C/C=C(/C=C/c2ccc(N(C)C)cc2)c2ccccc2C(=O)O)C=C1.
What is the InChIKey of 2-[(1E,3Z)-1-[4-(dimethylamino)phenyl]-5-[4-[methanidyl(methyl)amino]cyclohexa-2,5-dien-1-ylidene]penta-1,3-dien-3-yl]benzoic acid?
The InChIKey is FYHMZYTUDNAKCO-JIAWDQKCSA-N. The full InChI is InChI=1S/C28H29N2O2/c1-29(2)24-17-11-21(12-18-24)9-15-23(26-7-5-6-8-27(26)28(31)32)16-10-22-13-19-25(20-14-22)30(3)4/h5-20,24H,1H2,2-4H3,(H,31,32)/q-1/b16-10+,21-9-,23-15-.
What are the key properties of 2-[(1E,3Z)-1-[4-(dimethylamino)phenyl]-5-[4-[methanidyl(methyl)amino]cyclohexa-2,5-dien-1-ylidene]penta-1,3-dien-3-yl]benzoic acid?
2-[(1E,3Z)-1-[4-(dimethylamino)phenyl]-5-[4-[methanidyl(methyl)amino]cyclohexa-2,5-dien-1-ylidene]penta-1,3-dien-3-yl]benzoic acid has a molecular weight of 425.55 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3Z)-1-[4-(dimethylamino)phenyl]-5-[4-[methanidyl(methyl)amino]cyclohexa-2,5-dien-1-ylidene]penta-1,3-dien-3-yl]benzoic acid is sourced from PubChem (CID 88939437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).