bis[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;ethane

C30H48N4+2 — CID 54201575

IUPACbis[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;ethane
SMILESCC.CC.CC.CN(C)c1ccc([N+](=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C24H30N4.3C2H6/c1-25(2)19-7-13-22(14-8-19)28(23-15-9-20(10-16-23)26(3)4)24-17-11-21(12-18-24)27(5)6;3*1-2/h7-18H,1-6H3;3*1-2H3/q+2;;;
InChIKeyRYGJOFFTLBVMGO-UHFFFAOYSA-N
MW464.74 g/mol
LogP7.01
Rot. Bonds4

About bis[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;ethane

bis[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;ethane (PubChem CID 54201575) has the molecular formula C30H48N4+2 and a molecular weight of 464.74 g/mol. Its IUPAC name is bis[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;ethane.

Molecular Properties

Compound Namebis[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;ethane
PubChem CID54201575
Molecular FormulaC30H48N4+2
Molecular Weight464.74 g/mol
Exact Mass464.39
IUPAC Namebis[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;ethane
SMILESCC.CC.CC.CN(C)c1ccc([N+](=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C24H30N4.3C2H6/c1-25(2)19-7-13-22(14-8-19)28(23-15-9-20(10-16-23)26(3)4)24-17-11-21(12-18-24)27(5)6;3*1-2/h7-18H,1-6H3;3*1-2H3/q+2;;;
InChIKeyRYGJOFFTLBVMGO-UHFFFAOYSA-N
XLogP7.01
TPSA12.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.74
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 3468
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11057
zinc;[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;tetrachloride
CID 170839980
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11294
[4-[(4-aminophenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 14345208
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate
CID 11153434
[4-[(2E,4E)-1,6-bis[4-(dimethylamino)phenyl]-6-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-3,4-dimethylhexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 15400348
[4-[(E)-4-[4-(dimethylamino)phenyl]pent-3-en-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 20709076
bis([4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);4-[[4-(dimethylamino)phenyl]-(4-methyliminocyclohexa-2,5-dien-1-ylidene)methyl]-N,N-dimethylaniline
CID 90660777
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;dibutyl-[4-[[4-[4-(dibutylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]-[4-(dibutylamino)phenyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]azanium;[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]-[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;(4-diphenylazaniumylidenecyclohexa-2,5-dien-1-ylidene)-diphenylazanium
CID 164960945
[4-[[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]cyclobuten-1-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 20721960
4-[4-(dimethylamino)phenyl]-N,N-dimethylaniline;ethane
CID 91522137

Frequently Asked Questions

What is the IUPAC name of bis[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;ethane?
The IUPAC name of bis[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;ethane (CID 54201575) is bis[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;ethane.
What is the SMILES notation for bis[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;ethane?
The canonical SMILES for bis[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;ethane is CC.CC.CC.CN(C)c1ccc([N+](=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of bis[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;ethane?
The InChIKey is RYGJOFFTLBVMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4.3C2H6/c1-25(2)19-7-13-22(14-8-19)28(23-15-9-20(10-16-23)26(3)4)24-17-11-21(12-18-24)27(5)6;3*1-2/h7-18H,1-6H3;3*1-2H3/q+2;;;.
What are the key properties of bis[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;ethane?
bis[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;ethane has a molecular weight of 464.74 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;ethane is sourced from PubChem (CID 54201575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).