[4-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C25H28NO+ — CID 101076252

IUPAC[4-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCOc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C25H28NO/c1-18(2)19-6-8-20(9-7-19)25(22-12-16-24(27-5)17-13-22)21-10-14-23(15-11-21)26(3)4/h6-18H,1-5H3/q+1
InChIKeyAGSHORPBLHXHKJ-UHFFFAOYSA-N
MW358.51 g/mol
LogP5.46
Rot. Bonds4

About [4-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 101076252) has the molecular formula C25H28NO+ and a molecular weight of 358.51 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID101076252
Molecular FormulaC25H28NO+
Molecular Weight358.51 g/mol
Exact Mass358.22
IUPAC Name[4-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCOc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C25H28NO/c1-18(2)19-6-8-20(9-7-19)25(22-12-16-24(27-5)17-13-22)21-10-14-23(15-11-21)26(3)4/h6-18H,1-5H3/q+1
InChIKeyAGSHORPBLHXHKJ-UHFFFAOYSA-N
XLogP5.46
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.51
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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1-[1-(4-methoxyphenyl)-2-nitropropyl]-4-propan-2-ylbenzene
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CID 175713586
CID 175713586

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [4-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 101076252) is [4-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is COc1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The InChIKey is AGSHORPBLHXHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28NO/c1-18(2)19-6-8-20(9-7-19)25(22-12-16-24(27-5)17-13-22)21-10-14-23(15-11-21)26(3)4/h6-18H,1-5H3/q+1.
What are the key properties of [4-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
[4-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 358.51 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 101076252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).