[1-(azaniumylmethyl)-4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-yl]methylazanium dibenzoate

C37H39N3O4 — CID 90474785

IUPAC[1-(azaniumylmethyl)-4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-yl]methylazanium dibenzoate
SMILESCN(C)c1ccc(C(=C2C=CC(C[NH3+])(C[NH3+])C=C2)c2ccccc2)cc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/C23H27N3.2C7H6O2/c1-26(2)21-10-8-19(9-11-21)22(18-6-4-3-5-7-18)20-12-14-23(16-24,17-25)15-13-20;2*8-7(9)6-4-2-1-3-5-6/h3-15H,16-17,24-25H2,1-2H3;2*1-5H,(H,8,9)
InChIKeyWOKAWPIIZUPIMR-UHFFFAOYSA-N
MW589.74 g/mol
LogP2.25
Rot. Bonds7

About [1-(azaniumylmethyl)-4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-yl]methylazanium dibenzoate

[1-(azaniumylmethyl)-4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-yl]methylazanium dibenzoate (PubChem CID 90474785) has the molecular formula C37H39N3O4 and a molecular weight of 589.74 g/mol. Its IUPAC name is [1-(azaniumylmethyl)-4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-yl]methylazanium dibenzoate.

Molecular Properties

Compound Name[1-(azaniumylmethyl)-4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-yl]methylazanium dibenzoate
PubChem CID90474785
Molecular FormulaC37H39N3O4
Molecular Weight589.74 g/mol
Exact Mass589.29
IUPAC Name[1-(azaniumylmethyl)-4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-yl]methylazanium dibenzoate
SMILESCN(C)c1ccc(C(=C2C=CC(C[NH3+])(C[NH3+])C=C2)c2ccccc2)cc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/C23H27N3.2C7H6O2/c1-26(2)21-10-8-19(9-11-21)22(18-6-4-3-5-7-18)20-12-14-23(16-24,17-25)15-13-20;2*8-7(9)6-4-2-1-3-5-6/h3-15H,16-17,24-25H2,1-2H3;2*1-5H,(H,8,9)
InChIKeyWOKAWPIIZUPIMR-UHFFFAOYSA-N
XLogP2.25
TPSA138.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.74
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

[1-(azaniumylmethyl)-4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]methylazanium dihydroxide
CID 90471744
4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]-N,N-dimethylaniline
CID 90472468
[4-[(4-anilinonaphthalen-1-yl)-[4-(dimethylamino)phenyl]methylidene]-1-(azaniumylmethyl)cyclohexa-2,5-dien-1-yl]methylazanium disulfamate
CID 56842951
4-[[4,4-bis(azaniumylmethyl)cyclohexa-2,5-dien-1-ylidene]-[4-(dimethylamino)phenyl]methyl]-3-hydroxynaphthalene-2,7-disulfonate
CID 90470566
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11294
[4-(dimethylamino)phenyl]-phenylmethanone
CID 10737
sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 23674498
ethane;benzoate
CID 90830280
ethane;benzoate
CID 161103305
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate
CID 11153434
CID 102282703
CID 102282703
fluoromethane benzoate
CID 162095004

Frequently Asked Questions

What is the IUPAC name of [1-(azaniumylmethyl)-4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-yl]methylazanium dibenzoate?
The IUPAC name of [1-(azaniumylmethyl)-4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-yl]methylazanium dibenzoate (CID 90474785) is [1-(azaniumylmethyl)-4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-yl]methylazanium dibenzoate.
What is the SMILES notation for [1-(azaniumylmethyl)-4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-yl]methylazanium dibenzoate?
The canonical SMILES for [1-(azaniumylmethyl)-4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-yl]methylazanium dibenzoate is CN(C)c1ccc(C(=C2C=CC(C[NH3+])(C[NH3+])C=C2)c2ccccc2)cc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.
What is the InChIKey of [1-(azaniumylmethyl)-4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-yl]methylazanium dibenzoate?
The InChIKey is WOKAWPIIZUPIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3.2C7H6O2/c1-26(2)21-10-8-19(9-11-21)22(18-6-4-3-5-7-18)20-12-14-23(16-24,17-25)15-13-20;2*8-7(9)6-4-2-1-3-5-6/h3-15H,16-17,24-25H2,1-2H3;2*1-5H,(H,8,9).
What are the key properties of [1-(azaniumylmethyl)-4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-yl]methylazanium dibenzoate?
[1-(azaniumylmethyl)-4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-yl]methylazanium dibenzoate has a molecular weight of 589.74 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(azaniumylmethyl)-4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-yl]methylazanium dibenzoate is sourced from PubChem (CID 90474785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).