[4-[(4-carboxyphenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride

C24H25ClN2O2 — CID 67261691

IUPAC[4-[(4-carboxyphenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
SMILESCN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(C(=O)O)cc2)cc1.[Cl-]
InChIInChI=1S/C24H24N2O2.ClH/c1-25(2)21-13-9-18(10-14-21)23(17-5-7-20(8-6-17)24(27)28)19-11-15-22(16-12-19)26(3)4;/h5-16H,1-4H3;1H
InChIKeyDHAHBWIBRZEBIQ-UHFFFAOYSA-N
MW408.93 g/mol
LogP1.10
Rot. Bonds4

About [4-[(4-carboxyphenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride

[4-[(4-carboxyphenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride (PubChem CID 67261691) has the molecular formula C24H25ClN2O2 and a molecular weight of 408.93 g/mol. Its IUPAC name is [4-[(4-carboxyphenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[4-[(4-carboxyphenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
PubChem CID67261691
Molecular FormulaC24H25ClN2O2
Molecular Weight408.93 g/mol
Exact Mass408.16
IUPAC Name[4-[(4-carboxyphenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
SMILESCN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(C(=O)O)cc2)cc1.[Cl-]
InChIInChI=1S/C24H24N2O2.ClH/c1-25(2)21-13-9-18(10-14-21)23(17-5-7-20(8-6-17)24(27)28)19-11-15-22(16-12-19)26(3)4;/h5-16H,1-4H3;1H
InChIKeyDHAHBWIBRZEBIQ-UHFFFAOYSA-N
XLogP1.10
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.93
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-carboxyphenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
The IUPAC name of [4-[(4-carboxyphenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride (CID 67261691) is [4-[(4-carboxyphenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride.
What is the SMILES notation for [4-[(4-carboxyphenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
The canonical SMILES for [4-[(4-carboxyphenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride is CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(C(=O)O)cc2)cc1.[Cl-].
What is the InChIKey of [4-[(4-carboxyphenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
The InChIKey is DHAHBWIBRZEBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2.ClH/c1-25(2)21-13-9-18(10-14-21)23(17-5-7-20(8-6-17)24(27)28)19-11-15-22(16-12-19)26(3)4;/h5-16H,1-4H3;1H.
What are the key properties of [4-[(4-carboxyphenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
[4-[(4-carboxyphenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride has a molecular weight of 408.93 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-carboxyphenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride is sourced from PubChem (CID 67261691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).