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

C27H33N2+ — CID 3014214

IUPAC[4-[[2-[4-(diethylamino)phenyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc(-c2ccccc2C=C2C=CC(=[N+](CC)CC)C=C2)cc1
InChIInChI=1S/C27H33N2/c1-5-28(6-2)25-17-13-22(14-18-25)21-24-11-9-10-12-27(24)23-15-19-26(20-16-23)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1
InChIKeyPYUFBXJZHNSEAT-UHFFFAOYSA-N
MW385.58 g/mol
LogP6.20
Rot. Bonds7

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

[4-[[2-[4-(diethylamino)phenyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium (PubChem CID 3014214) has the molecular formula C27H33N2+ and a molecular weight of 385.58 g/mol. Its IUPAC name is [4-[[2-[4-(diethylamino)phenyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium.

Molecular Properties

Compound Name[4-[[2-[4-(diethylamino)phenyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
PubChem CID3014214
Molecular FormulaC27H33N2+
Molecular Weight385.58 g/mol
Exact Mass385.26
IUPAC Name[4-[[2-[4-(diethylamino)phenyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc(-c2ccccc2C=C2C=CC(=[N+](CC)CC)C=C2)cc1
InChIInChI=1S/C27H33N2/c1-5-28(6-2)25-17-13-22(14-18-25)21-24-11-9-10-12-27(24)23-15-19-26(20-16-23)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1
InChIKeyPYUFBXJZHNSEAT-UHFFFAOYSA-N
XLogP6.20
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.58
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

bis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride
CID 160747743
2-[4-(dimethylamino)phenyl]-N,N-diethylaniline
CID 173255572
[4-[4,6-bis[4-(diethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 139768892
bis[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;bis(2,2,2-trifluoroacetate)
CID 88715193
[4-(diethylamino)phenyl]-phenylmethanone;phenyl-(4-phenylphenyl)methanone
CID 175454528
[4-[4-(diethylamino)-N-[4-(diethylamino)phenyl]anilino]phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-(4-ethylphenyl)azanium
CID 59917943
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
[4-[[4-[[4-[bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]amino]naphthalen-1-yl]-[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 132570805
3-[4-(diethylamino)phenyl]-4-phenylcyclobut-3-ene-1,2-dione
CID 134977150
N,N-diethylaniline
CID 7061
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
4-(1,1-diphenylethyl)-N,N-diethylaniline
CID 139052612

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[4-(diethylamino)phenyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The IUPAC name of [4-[[2-[4-(diethylamino)phenyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium (CID 3014214) is [4-[[2-[4-(diethylamino)phenyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium.
What is the SMILES notation for [4-[[2-[4-(diethylamino)phenyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The canonical SMILES for [4-[[2-[4-(diethylamino)phenyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium is CCN(CC)c1ccc(-c2ccccc2C=C2C=CC(=[N+](CC)CC)C=C2)cc1.
What is the InChIKey of [4-[[2-[4-(diethylamino)phenyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The InChIKey is PYUFBXJZHNSEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N2/c1-5-28(6-2)25-17-13-22(14-18-25)21-24-11-9-10-12-27(24)23-15-19-26(20-16-23)29(7-3)8-4/h9-21H,5-8H2,1-4H3/q+1.
What are the key properties of [4-[[2-[4-(diethylamino)phenyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
[4-[[2-[4-(diethylamino)phenyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium has a molecular weight of 385.58 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[4-(diethylamino)phenyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium is sourced from PubChem (CID 3014214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).