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

C33H40N3+ — CID 14886

IUPAC[4-[[4-(diethylamino)phenyl]-[4-(ethylamino)naphthalen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
SMILESCCNc1cc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc2ccccc12
InChIInChI=1S/C33H40N3/c1-6-34-32-24-28(23-27-13-11-12-14-31(27)32)33(25-15-19-29(20-16-25)35(7-2)8-3)26-17-21-30(22-18-26)36(9-4)10-5/h11-24,34H,6-10H2,1-5H3/q+1
InChIKeyCZPLANDPABRVHX-UHFFFAOYSA-N
MW478.70 g/mol
LogP7.54
Rot. Bonds9

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

[4-[[4-(diethylamino)phenyl]-[4-(ethylamino)naphthalen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium (PubChem CID 14886) has the molecular formula C33H40N3+ and a molecular weight of 478.70 g/mol. Its IUPAC name is [4-[[4-(diethylamino)phenyl]-[4-(ethylamino)naphthalen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium.

Molecular Properties

Compound Name[4-[[4-(diethylamino)phenyl]-[4-(ethylamino)naphthalen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
PubChem CID14886
Molecular FormulaC33H40N3+
Molecular Weight478.70 g/mol
Exact Mass478.32
IUPAC Name[4-[[4-(diethylamino)phenyl]-[4-(ethylamino)naphthalen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
SMILESCCNc1cc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc2ccccc12
InChIInChI=1S/C33H40N3/c1-6-34-32-24-28(23-27-13-11-12-14-31(27)32)33(25-15-19-29(20-16-25)35(7-2)8-3)26-17-21-30(22-18-26)36(9-4)10-5/h11-24,34H,6-10H2,1-5H3/q+1
InChIKeyCZPLANDPABRVHX-UHFFFAOYSA-N
XLogP7.54
TPSA18.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.70
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Basic Blue 7
CID 75444
Basic Blue 11
CID 16599
Victoria Blue B
CID 17407
(Phenanthren-9-yl)-phenyl-amine
CID 9943327
[4-[Bis[4-(diethylamino)phenyl]methylidene]naphthalen-1-ylidene]-ethylazanium
CID 413728
US9205085, Msx-174
CID 3098264
US9205085, Msx-175
CID 23656600
N-(4-methylphenyl)-N-(naphthalen-2-ylmethyl)azetidin-3-amine
CID 118713768
N,N-dimethylpyren-1-amine
CID 145792
3-Butyl-2-[3-(3-butyl-1,3-dihydro-1,1-dimethyl-2H-benzo[e]indol-2-ylidene)-propenyl]-1,1-dimethyl-1H-benzo[e]indolium iodide
CID 66572093
(S)-N,N'-Dimethyl-1,1'-binaphthyldiamine
CID 628556
Hofmann's Violet
CID 24181402

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(diethylamino)phenyl]-[4-(ethylamino)naphthalen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The IUPAC name of [4-[[4-(diethylamino)phenyl]-[4-(ethylamino)naphthalen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium (CID 14886) is [4-[[4-(diethylamino)phenyl]-[4-(ethylamino)naphthalen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium.
What is the SMILES notation for [4-[[4-(diethylamino)phenyl]-[4-(ethylamino)naphthalen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The canonical SMILES for [4-[[4-(diethylamino)phenyl]-[4-(ethylamino)naphthalen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium is CCNc1cc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc2ccccc12.
What is the InChIKey of [4-[[4-(diethylamino)phenyl]-[4-(ethylamino)naphthalen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
The InChIKey is CZPLANDPABRVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N3/c1-6-34-32-24-28(23-27-13-11-12-14-31(27)32)33(25-15-19-29(20-16-25)35(7-2)8-3)26-17-21-30(22-18-26)36(9-4)10-5/h11-24,34H,6-10H2,1-5H3/q+1.
What are the key properties of [4-[[4-(diethylamino)phenyl]-[4-(ethylamino)naphthalen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium?
[4-[[4-(diethylamino)phenyl]-[4-(ethylamino)naphthalen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium has a molecular weight of 478.70 g/mol, XLogP of 7.54, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(diethylamino)phenyl]-[4-(ethylamino)naphthalen-2-yl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium is sourced from PubChem (CID 14886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).