[4-[5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate

C27H29ClN2O4 — CID 74895298

IUPAC[4-[5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
SMILESCN(C)c1ccc(C=CC(=CC=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C27H29N2.ClHO4/c1-28(2)26-18-12-22(13-19-26)10-16-25(24-8-6-5-7-9-24)17-11-23-14-20-27(21-15-23)29(3)4;2-1(3,4)5/h5-21H,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyRFBZOINUOGOJHB-UHFFFAOYSA-M
MW480.99 g/mol
LogP0.86
Rot. Bonds5

About [4-[5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate

[4-[5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate (PubChem CID 74895298) has the molecular formula C27H29ClN2O4 and a molecular weight of 480.99 g/mol. Its IUPAC name is [4-[5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate.

Molecular Properties

Compound Name[4-[5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
PubChem CID74895298
Molecular FormulaC27H29ClN2O4
Molecular Weight480.99 g/mol
Exact Mass480.18
IUPAC Name[4-[5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
SMILESCN(C)c1ccc(C=CC(=CC=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C27H29N2.ClHO4/c1-28(2)26-18-12-22(13-19-26)10-16-25(24-8-6-5-7-9-24)17-11-23-14-20-27(21-15-23)29(3)4;2-1(3,4)5/h5-21H,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyRFBZOINUOGOJHB-UHFFFAOYSA-M
XLogP0.86
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.99
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(2Z,4E)-5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 22952644
[4-[(2E,4E)-5-[4-(dimethylamino)phenyl]-5-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 22952645
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11294
2-[(1E,3Z)-1-[4-(dimethylamino)phenyl]-5-[4-[methanidyl(methyl)amino]cyclohexa-2,5-dien-1-ylidene]penta-1,3-dien-3-yl]benzoic acid
CID 88939437
[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-phenylmethanone
CID 132506208
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium thiocyanate
CID 11153434
[4-[[3-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 14574834
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 3468
[4-[(2Z,4E)-3-chloro-5-[4-(dihexylamino)phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 59879138
[4-[(2E,4E)-3-chloro-5-[4-(dihexylamino)phenyl]-1-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 22952634
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057

Frequently Asked Questions

What is the IUPAC name of [4-[5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
The IUPAC name of [4-[5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate (CID 74895298) is [4-[5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate.
What is the SMILES notation for [4-[5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
The canonical SMILES for [4-[5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate is CN(C)c1ccc(C=CC(=CC=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [4-[5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
The InChIKey is RFBZOINUOGOJHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29N2.ClHO4/c1-28(2)26-18-12-22(13-19-26)10-16-25(24-8-6-5-7-9-24)17-11-23-14-20-27(21-15-23)29(3)4;2-1(3,4)5/h5-21H,1-4H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of [4-[5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
[4-[5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate has a molecular weight of 480.99 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[4-(dimethylamino)phenyl]-3-phenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate is sourced from PubChem (CID 74895298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).