[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

C62H68N5+ — CID 132570805

IUPAC[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
SMILESCCN(CC)c1ccc(C(=C2C=C/C(=N\c3ccc(C(=C4C=CC(=[N+](CC)CC)C=C4)c4ccc(N(CC)CC)cc4)c4ccccc34)c3ccccc32)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C62H68N5/c1-9-64(10-2)49-33-25-45(26-34-49)61(46-27-35-50(36-28-46)65(11-3)12-4)57-41-43-59(55-23-19-17-21-53(55)57)63-60-44-42-58(54-22-18-20-24-56(54)60)62(47-29-37-51(38-30-47)66(13-5)14-6)48-31-39-52(40-32-48)67(15-7)16-8/h17-44H,9-16H2,1-8H3/q+1
InChIKeyKWTQYZHQYMDZLY-UHFFFAOYSA-N
MW883.26 g/mol
LogP14.45
Rot. Bonds16

About [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

[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 (PubChem CID 132570805) has the molecular formula C62H68N5+ and a molecular weight of 883.26 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID132570805
Molecular FormulaC62H68N5+
Molecular Weight883.26 g/mol
Exact Mass882.55
IUPAC Name[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
SMILESCCN(CC)c1ccc(C(=C2C=C/C(=N\c3ccc(C(=C4C=CC(=[N+](CC)CC)C=C4)c4ccc(N(CC)CC)cc4)c4ccccc34)c3ccccc32)c2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C62H68N5/c1-9-64(10-2)49-33-25-45(26-34-49)61(46-27-35-50(36-28-46)65(11-3)12-4)57-41-43-59(55-23-19-17-21-53(55)57)63-60-44-42-58(54-22-18-20-24-56(54)60)62(47-29-37-51(38-30-47)66(13-5)14-6)48-31-39-52(40-32-48)67(15-7)16-8/h17-44H,9-16H2,1-8H3/q+1
InChIKeyKWTQYZHQYMDZLY-UHFFFAOYSA-N
XLogP14.45
TPSA25.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.26
LogP ≤ 514.45
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'}, {'alert_name': 'stilbene', '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
4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;hydrochloride
CID 131674675
4-[[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethylaniline;propane
CID 145469154
4-[(E)-[4-(diethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-diethyl-3-methylaniline
CID 58160761
4-[[4-(4-ethenylphenyl)iminonaphthalen-1-ylidene]-(4-methylphenyl)methyl]-N,N-diethylaniline
CID 159806073
aluminum tris(4-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzene-1,3-disulfonate)
CID 73456712
2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-5-sulfobenzenesulfonate
CID 4294647
5-azaniumyloxysulfonyl-2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
CID 177475586
4-[[4-(dimethylamino)phenyl]-(4-ethyliminonaphthalen-1-ylidene)methyl]-N,N-dimethylaniline;hydrochloride
CID 170839353
diethyl-[4-[[4-(N-ethylanilino)phenyl]-(4-oxochromen-3-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 69131411
CID 131875715
CID 131875715
6-[[4-[[4-(diethylamino)phenyl]-(4-methylphenyl)methylidene]naphthalen-1-ylidene]amino]hexyl 2,2-dimethylbutanoate
CID 161306383

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCN(CC)c1ccc(C(=C2C=C/C(=N\c3ccc(C(=C4C=CC(=[N+](CC)CC)C=C4)c4ccc(N(CC)CC)cc4)c4ccccc34)c3ccccc32)c2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is KWTQYZHQYMDZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H68N5/c1-9-64(10-2)49-33-25-45(26-34-49)61(46-27-35-50(36-28-46)65(11-3)12-4)57-41-43-59(55-23-19-17-21-53(55)57)63-60-44-42-58(54-22-18-20-24-56(54)60)62(47-29-37-51(38-30-47)66(13-5)14-6)48-31-39-52(40-32-48)67(15-7)16-8/h17-44H,9-16H2,1-8H3/q+1.
What are the key properties of [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?
[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 has a molecular weight of 883.26 g/mol, XLogP of 14.45, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 132570805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).