[4-[(5-carboxythiophen-2-yl)-[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium

C26H31N2O2S+ — CID 69131420

IUPAC[4-[(5-carboxythiophen-2-yl)-[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C26H30N2O2S/c1-5-27(6-2)21-13-9-19(10-14-21)25(23-17-18-24(31-23)26(29)30)20-11-15-22(16-12-20)28(7-3)8-4/h9-18H,5-8H2,1-4H3/p+1
InChIKeyRVORXEXKHOHODY-UHFFFAOYSA-O
MW435.61 g/mol
LogP5.71
Rot. Bonds8

About [4-[(5-carboxythiophen-2-yl)-[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium

[4-[(5-carboxythiophen-2-yl)-[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium (PubChem CID 69131420) has the molecular formula C26H31N2O2S+ and a molecular weight of 435.61 g/mol. Its IUPAC name is [4-[(5-carboxythiophen-2-yl)-[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium.

Molecular Properties

Compound Name[4-[(5-carboxythiophen-2-yl)-[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
PubChem CID69131420
Molecular FormulaC26H31N2O2S+
Molecular Weight435.61 g/mol
Exact Mass435.21
IUPAC Name[4-[(5-carboxythiophen-2-yl)-[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C26H30N2O2S/c1-5-27(6-2)21-13-9-19(10-14-21)25(23-17-18-24(31-23)26(29)30)20-11-15-22(16-12-20)28(7-3)8-4/h9-18H,5-8H2,1-4H3/p+1
InChIKeyRVORXEXKHOHODY-UHFFFAOYSA-O
XLogP5.71
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.71
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': '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-[(5-carboxythiophen-2-yl)-[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The IUPAC name of [4-[(5-carboxythiophen-2-yl)-[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium (CID 69131420) is [4-[(5-carboxythiophen-2-yl)-[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium.
What is the SMILES notation for [4-[(5-carboxythiophen-2-yl)-[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The canonical SMILES for [4-[(5-carboxythiophen-2-yl)-[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium is CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(C(=O)O)s2)cc1.
What is the InChIKey of [4-[(5-carboxythiophen-2-yl)-[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The InChIKey is RVORXEXKHOHODY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H30N2O2S/c1-5-27(6-2)21-13-9-19(10-14-21)25(23-17-18-24(31-23)26(29)30)20-11-15-22(16-12-20)28(7-3)8-4/h9-18H,5-8H2,1-4H3/p+1.
What are the key properties of [4-[(5-carboxythiophen-2-yl)-[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
[4-[(5-carboxythiophen-2-yl)-[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium has a molecular weight of 435.61 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-carboxythiophen-2-yl)-[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium is sourced from PubChem (CID 69131420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).