[4-[bis[4-[2-(dimethylamino)phenyl]phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride

C37H40ClN3 — CID 175899476

IUPAC[4-[bis[4-[2-(dimethylamino)phenyl]phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
SMILESCN(C)c1ccccc1-c1ccc(C(c2ccc(-c3ccccc3N(C)C)cc2)C2C=CC(=[N+](C)C)C=C2)cc1.[Cl-]
InChIInChI=1S/C37H40N3.ClH/c1-38(2)32-25-23-31(24-26-32)37(29-19-15-27(16-20-29)33-11-7-9-13-35(33)39(3)4)30-21-17-28(18-22-30)34-12-8-10-14-36(34)40(5)6;/h7-26,31,37H,1-6H3;1H/q+1;/p-1
InChIKeyYNWBEHNADXUWEC-UHFFFAOYSA-M
MW562.20 g/mol
LogP4.74
Rot. Bonds7

About [4-[bis[4-[2-(dimethylamino)phenyl]phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride

[4-[bis[4-[2-(dimethylamino)phenyl]phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride (PubChem CID 175899476) has the molecular formula C37H40ClN3 and a molecular weight of 562.20 g/mol. Its IUPAC name is [4-[bis[4-[2-(dimethylamino)phenyl]phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[4-[bis[4-[2-(dimethylamino)phenyl]phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
PubChem CID175899476
Molecular FormulaC37H40ClN3
Molecular Weight562.20 g/mol
Exact Mass561.29
IUPAC Name[4-[bis[4-[2-(dimethylamino)phenyl]phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
SMILESCN(C)c1ccccc1-c1ccc(C(c2ccc(-c3ccccc3N(C)C)cc2)C2C=CC(=[N+](C)C)C=C2)cc1.[Cl-]
InChIInChI=1S/C37H40N3.ClH/c1-38(2)32-25-23-31(24-26-32)37(29-19-15-27(16-20-29)33-11-7-9-13-35(33)39(3)4)30-21-17-28(18-22-30)34-12-8-10-14-36(34)40(5)6;/h7-26,31,37H,1-6H3;1H/q+1;/p-1
InChIKeyYNWBEHNADXUWEC-UHFFFAOYSA-M
XLogP4.74
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.20
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

azane;N,N-dimethyl-2-phenylaniline
CID 162317872
[4-[[4-[[3-[dihydroxy(propan-2-yl)silyl]-2-hydroxypropyl]amino]phenyl]-[4-(dimethylamino)phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 20709957
[4-[[4-[3-[dihydroxy(propan-2-yl)silyl]propyliminomethyl]phenyl]-[4-(dimethylamino)phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 20709958
2-[3-(3-aminobutyl)phenyl]-N,N-dimethylaniline
CID 82541905
2-imidazo[1,2-a]pyridin-6-yl-N,N-dimethylaniline
CID 122418001
4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-yl]-phenylmethyl]-N,N-dimethylaniline
CID 155228817
2-[4-[2-(dimethylamino)phenyl]phenyl]acetic acid
CID 82107346
(1E,4E)-1,5-bis[4-[2-(dimethylamino)phenyl]phenyl]penta-1,4-dien-3-one
CID 66673920
4-[2-[cyclopropyl(methyl)amino]phenyl]phenol
CID 174782979
3-[2-(dimethylamino)phenyl]benzaldehyde
CID 82107320
N,N-dimethyl-2,3-diphenylaniline
CID 18930760
4-[4-[2-(dimethylamino)phenyl]phenyl]-4-oxobutanoic acid
CID 82107384

Frequently Asked Questions

What is the IUPAC name of [4-[bis[4-[2-(dimethylamino)phenyl]phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
The IUPAC name of [4-[bis[4-[2-(dimethylamino)phenyl]phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride (CID 175899476) is [4-[bis[4-[2-(dimethylamino)phenyl]phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride.
What is the SMILES notation for [4-[bis[4-[2-(dimethylamino)phenyl]phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
The canonical SMILES for [4-[bis[4-[2-(dimethylamino)phenyl]phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride is CN(C)c1ccccc1-c1ccc(C(c2ccc(-c3ccccc3N(C)C)cc2)C2C=CC(=[N+](C)C)C=C2)cc1.[Cl-].
What is the InChIKey of [4-[bis[4-[2-(dimethylamino)phenyl]phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
The InChIKey is YNWBEHNADXUWEC-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H40N3.ClH/c1-38(2)32-25-23-31(24-26-32)37(29-19-15-27(16-20-29)33-11-7-9-13-35(33)39(3)4)30-21-17-28(18-22-30)34-12-8-10-14-36(34)40(5)6;/h7-26,31,37H,1-6H3;1H/q+1;/p-1.
What are the key properties of [4-[bis[4-[2-(dimethylamino)phenyl]phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
[4-[bis[4-[2-(dimethylamino)phenyl]phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride has a molecular weight of 562.20 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[4-[2-(dimethylamino)phenyl]phenyl]methyl]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride is sourced from PubChem (CID 175899476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).