[4-[4-(diethylamino)-N-[4-(diethylamino)phenyl]anilino]phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-(4-ethylphenyl)azanium

C44H55N5+2 — CID 59917943

IUPAC[4-[4-(diethylamino)-N-[4-(diethylamino)phenyl]anilino]phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-(4-ethylphenyl)azanium
SMILESCCc1ccc([N+](=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(c3ccc(N(CC)CC)cc3)c3ccc(N(CC)CC)cc3)cc2)cc1
InChIInChI=1S/C44H55N5/c1-8-35-15-17-39(18-16-35)48(40-25-19-36(20-26-40)45(9-2)10-3)43-31-33-44(34-32-43)49(41-27-21-37(22-28-41)46(11-4)12-5)42-29-23-38(24-30-42)47(13-6)14-7/h15-34H,8-14H2,1-7H3/q+2
InChIKeyYPBGAWSHCSKEQT-UHFFFAOYSA-N
MW653.96 g/mol
LogP10.31
Rot. Bonds14

About [4-[4-(diethylamino)-N-[4-(diethylamino)phenyl]anilino]phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-(4-ethylphenyl)azanium

[4-[4-(diethylamino)-N-[4-(diethylamino)phenyl]anilino]phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-(4-ethylphenyl)azanium (PubChem CID 59917943) has the molecular formula C44H55N5+2 and a molecular weight of 653.96 g/mol. Its IUPAC name is [4-[4-(diethylamino)-N-[4-(diethylamino)phenyl]anilino]phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-(4-ethylphenyl)azanium.

Molecular Properties

Compound Name[4-[4-(diethylamino)-N-[4-(diethylamino)phenyl]anilino]phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-(4-ethylphenyl)azanium
PubChem CID59917943
Molecular FormulaC44H55N5+2
Molecular Weight653.96 g/mol
Exact Mass653.44
IUPAC Name[4-[4-(diethylamino)-N-[4-(diethylamino)phenyl]anilino]phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-(4-ethylphenyl)azanium
SMILESCCc1ccc([N+](=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(c3ccc(N(CC)CC)cc3)c3ccc(N(CC)CC)cc3)cc2)cc1
InChIInChI=1S/C44H55N5/c1-8-35-15-17-39(18-16-35)48(40-25-19-36(20-26-40)45(9-2)10-3)43-31-33-44(34-32-43)49(41-27-21-37(22-28-41)46(11-4)12-5)42-29-23-38(24-30-42)47(13-6)14-7/h15-34H,8-14H2,1-7H3/q+2
InChIKeyYPBGAWSHCSKEQT-UHFFFAOYSA-N
XLogP10.31
TPSA15.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.96
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[4-(diethylamino)-N-[4-(diethylamino)phenyl]anilino]phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-(4-ethylphenyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;bis(2,2,2-trifluoroacetate)
CID 88715193
bis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride
CID 160747743
bis(4-aminophenyl)-[4-bis(4-aminophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]azanium;[4-[4-[bis(2-methylpropyl)amino]-N-[4-[bis(2-methylpropyl)amino]phenyl]anilino]phenyl]-[4-[bis(2-methylpropyl)amino]phenyl]-[4-[bis(2-methylpropyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;di(butan-2-yl)-[4-[[4-[4-[di(butan-2-yl)amino]-N-[4-[di(butan-2-yl)amino]phenyl]anilino]phenyl]-[4-[di(butan-2-yl)amino]phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;[4-[4-(diethylamino)-N-[4-(diethylamino)phenyl]anilino]phenyl]-[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;methane
CID 159630348
1-N,1-N,4-N,4-N-tetrakis(4-ethylphenyl)benzene-1,4-diamine
CID 58862530
N-[4-[2-[4-(diethylamino)phenyl]ethyl]phenyl]-N-[4-[2-[4-[2-[4-(diethylamino)phenyl]ethyl]phenyl]ethyl]phenyl]-4-methylaniline
CID 59105713
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
[4-[4,6-bis[4-(diethylamino)phenyl]pyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 139768892
[4-[[2-[4-(diethylamino)phenyl]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 3014214
N,N-bis(4-tert-butylphenyl)-4-ethylaniline
CID 59863448
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
N-(4-tert-butylphenyl)-N-(4-ethylphenyl)-4-methylaniline
CID 142034446
N-(4-ethylphenyl)-4-methyl-N-phenylaniline
CID 58800452

Frequently Asked Questions

What is the IUPAC name of [4-[4-(diethylamino)-N-[4-(diethylamino)phenyl]anilino]phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-(4-ethylphenyl)azanium?
The IUPAC name of [4-[4-(diethylamino)-N-[4-(diethylamino)phenyl]anilino]phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-(4-ethylphenyl)azanium (CID 59917943) is [4-[4-(diethylamino)-N-[4-(diethylamino)phenyl]anilino]phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-(4-ethylphenyl)azanium.
What is the SMILES notation for [4-[4-(diethylamino)-N-[4-(diethylamino)phenyl]anilino]phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-(4-ethylphenyl)azanium?
The canonical SMILES for [4-[4-(diethylamino)-N-[4-(diethylamino)phenyl]anilino]phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-(4-ethylphenyl)azanium is CCc1ccc([N+](=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(c3ccc(N(CC)CC)cc3)c3ccc(N(CC)CC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(diethylamino)-N-[4-(diethylamino)phenyl]anilino]phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-(4-ethylphenyl)azanium?
The InChIKey is YPBGAWSHCSKEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N5/c1-8-35-15-17-39(18-16-35)48(40-25-19-36(20-26-40)45(9-2)10-3)43-31-33-44(34-32-43)49(41-27-21-37(22-28-41)46(11-4)12-5)42-29-23-38(24-30-42)47(13-6)14-7/h15-34H,8-14H2,1-7H3/q+2.
What are the key properties of [4-[4-(diethylamino)-N-[4-(diethylamino)phenyl]anilino]phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-(4-ethylphenyl)azanium?
[4-[4-(diethylamino)-N-[4-(diethylamino)phenyl]anilino]phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-(4-ethylphenyl)azanium has a molecular weight of 653.96 g/mol, XLogP of 10.31, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(diethylamino)-N-[4-(diethylamino)phenyl]anilino]phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-(4-ethylphenyl)azanium is sourced from PubChem (CID 59917943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).