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

C62H84Cl2N6 — CID 160747743

IUPACbis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride
SMILESCCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/2C31H42N3.2ClH/c2*1-7-32(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;;/h2*13-24H,7-12H2,1-6H3;2*1H/q2*+1;;/p-2
InChIKeyMRZARBOZCDVBPP-UHFFFAOYSA-L
MW984.30 g/mol
LogP7.61
Rot. Bonds20

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

bis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride (PubChem CID 160747743) has the molecular formula C62H84Cl2N6 and a molecular weight of 984.30 g/mol. Its IUPAC name is bis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride.

Molecular Properties

Compound Namebis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride
PubChem CID160747743
Molecular FormulaC62H84Cl2N6
Molecular Weight984.30 g/mol
Exact Mass982.61
IUPAC Namebis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride
SMILESCCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/2C31H42N3.2ClH/c2*1-7-32(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;;/h2*13-24H,7-12H2,1-6H3;2*1H/q2*+1;;/p-2
InChIKeyMRZARBOZCDVBPP-UHFFFAOYSA-L
XLogP7.61
TPSA18.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.30
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

aluminum tris(4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate)
CID 73456712
[4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;carbanide;6-hydroxynaphthalene-2-sulfonate
CID 160717211
2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-5-sulfobenzenesulfonate
CID 4294647
CID 131875715
CID 131875715
1-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]naphthalene-2,7-disulfonate;hydron
CID 20841636
5-azaniumyloxysulfonyl-2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 177475586
[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
[4-[[4-(diethylamino)phenyl]-(4-pentan-3-ylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]azanium;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 159791758
[4-[bis[4-[bis(2-hydroxyethyl)amino]phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
CID 59057711
ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(4-methylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
CID 59931742
[4-[5-[4-(diethylamino)cyclohexyl]-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 59910302
bis[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)azanium;bis(2,2,2-trifluoroacetate)
CID 88715193

Frequently Asked Questions

What is the IUPAC name of bis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride?
The IUPAC name of bis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride (CID 160747743) is bis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride.
What is the SMILES notation for bis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride?
The canonical SMILES for bis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride is CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of bis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride?
The InChIKey is MRZARBOZCDVBPP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C31H42N3.2ClH/c2*1-7-32(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;;/h2*13-24H,7-12H2,1-6H3;2*1H/q2*+1;;/p-2.
What are the key properties of bis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride?
bis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride has a molecular weight of 984.30 g/mol, XLogP of 7.61, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride is sourced from PubChem (CID 160747743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).