4-[[4-(diethylamino)cyclohexa-2,4-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline

C31H43N3 — CID 137066030

IUPAC4-[[4-(diethylamino)cyclohexa-2,4-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline
SMILESCCN(CC)C1=CCC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)C=C1
InChIInChI=1S/C31H43N3/c1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6/h13-17,19-24H,7-12,18H2,1-6H3
InChIKeyDGWNQOHPZXMYSB-UHFFFAOYSA-N
MW457.71 g/mol
LogP7.37
Rot. Bonds11

About 4-[[4-(diethylamino)cyclohexa-2,4-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline

4-[[4-(diethylamino)cyclohexa-2,4-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline (PubChem CID 137066030) has the molecular formula C31H43N3 and a molecular weight of 457.71 g/mol. Its IUPAC name is 4-[[4-(diethylamino)cyclohexa-2,4-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[[4-(diethylamino)cyclohexa-2,4-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline
PubChem CID137066030
Molecular FormulaC31H43N3
Molecular Weight457.71 g/mol
Exact Mass457.35
IUPAC Name4-[[4-(diethylamino)cyclohexa-2,4-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline
SMILESCCN(CC)C1=CCC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)C=C1
InChIInChI=1S/C31H43N3/c1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6/h13-17,19-24H,7-12,18H2,1-6H3
InChIKeyDGWNQOHPZXMYSB-UHFFFAOYSA-N
XLogP7.37
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.71
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(diethylamino)cyclohexa-2,4-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline?
The IUPAC name of 4-[[4-(diethylamino)cyclohexa-2,4-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline (CID 137066030) is 4-[[4-(diethylamino)cyclohexa-2,4-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[[4-(diethylamino)cyclohexa-2,4-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline?
The canonical SMILES for 4-[[4-(diethylamino)cyclohexa-2,4-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline is CCN(CC)C1=CCC(=C(c2ccc(N(CC)CC)cc2)c2ccc(N(CC)CC)cc2)C=C1.
What is the InChIKey of 4-[[4-(diethylamino)cyclohexa-2,4-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline?
The InChIKey is DGWNQOHPZXMYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3/c1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6/h13-17,19-24H,7-12,18H2,1-6H3.
What are the key properties of 4-[[4-(diethylamino)cyclohexa-2,4-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline?
4-[[4-(diethylamino)cyclohexa-2,4-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline has a molecular weight of 457.71 g/mol, XLogP of 7.37, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethylamino)cyclohexa-2,4-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline is sourced from PubChem (CID 137066030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).