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

C31H42ClN3 — CID 16955

IUPAC[4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium chloride
SMILESCCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.[Cl-]
InChIInChI=1S/C31H42N3.ClH/c1-7-32(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;/h13-24H,7-12H2,1-6H3;1H/q+1;/p-1
InChIKeyJVICFMRAVNKDOE-UHFFFAOYSA-M
MW492.15 g/mol
LogP3.80
Rot. Bonds10

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

[4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium chloride (PubChem CID 16955) has the molecular formula C31H42ClN3 and a molecular weight of 492.15 g/mol. Its IUPAC name is [4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium chloride.

Molecular Properties

Compound Name[4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium chloride
PubChem CID16955
Molecular FormulaC31H42ClN3
Molecular Weight492.15 g/mol
Exact Mass491.31
IUPAC Name[4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium chloride
SMILESCCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.[Cl-]
InChIInChI=1S/C31H42N3.ClH/c1-7-32(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;/h13-24H,7-12H2,1-6H3;1H/q+1;/p-1
InChIKeyJVICFMRAVNKDOE-UHFFFAOYSA-M
XLogP3.80
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.15
LogP ≤ 53.80
H-Bond Donors ≤ 50
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

Crystal Violet
CID 11057
Malachite Green
CID 11294
Leucomalachite green
CID 67215
Bis(p-(dimethylamino)phenyl)methane
CID 7567
Brilliant Green
CID 12449
Leucocrystal Violet
CID 69048
Solvent Yellow 34
CID 10298
Gentian violet cation
CID 3468
C.I. Basic Yellow 2
CID 17170
N-Ethyl-N-benzylaniline
CID 7098
Malachite green cation
CID 11295
C.I. Solvent Violet 8
CID 164877

Frequently Asked Questions

What is the IUPAC name of [4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium chloride?
The IUPAC name of [4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium chloride (CID 16955) is [4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium chloride.
What is the SMILES notation for [4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium chloride?
The canonical SMILES for [4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium chloride is CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.[Cl-].
What is the InChIKey of [4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium chloride?
The InChIKey is JVICFMRAVNKDOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H42N3.ClH/c1-7-32(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;/h13-24H,7-12H2,1-6H3;1H/q+1;/p-1.
What are the key properties of [4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium chloride?
[4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium chloride has a molecular weight of 492.15 g/mol, XLogP of 3.80, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium chloride is sourced from PubChem (CID 16955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).