[4-[2-(2,6-ditert-butylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate

C23H32ClNO5 — CID 5351098

IUPAC[4-[2-(2,6-ditert-butylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
SMILESC[N+](C)=C1C=CC(=CC=C2C=C(C(C)(C)C)OC(C(C)(C)C)=C2)C=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H32NO.ClHO4/c1-22(2,3)20-15-18(16-21(25-20)23(4,5)6)10-9-17-11-13-19(14-12-17)24(7)8;2-1(3,4)5/h9-16H,1-8H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyVMHHIKFQHFTOTC-UHFFFAOYSA-M
MW437.96 g/mol
LogP0.81
Rot. Bonds1

About [4-[2-(2,6-ditert-butylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate

[4-[2-(2,6-ditert-butylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate (PubChem CID 5351098) has the molecular formula C23H32ClNO5 and a molecular weight of 437.96 g/mol. Its IUPAC name is [4-[2-(2,6-ditert-butylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate.

Molecular Properties

Compound Name[4-[2-(2,6-ditert-butylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
PubChem CID5351098
Molecular FormulaC23H32ClNO5
Molecular Weight437.96 g/mol
Exact Mass437.20
IUPAC Name[4-[2-(2,6-ditert-butylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
SMILESC[N+](C)=C1C=CC(=CC=C2C=C(C(C)(C)C)OC(C(C)(C)C)=C2)C=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H32NO.ClHO4/c1-22(2,3)20-15-18(16-21(25-20)23(4,5)6)10-9-17-11-13-19(14-12-17)24(7)8;2-1(3,4)5/h9-16H,1-8H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyVMHHIKFQHFTOTC-UHFFFAOYSA-M
XLogP0.81
TPSA104.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.96
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-ditert-butylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
The IUPAC name of [4-[2-(2,6-ditert-butylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate (CID 5351098) is [4-[2-(2,6-ditert-butylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate.
What is the SMILES notation for [4-[2-(2,6-ditert-butylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
The canonical SMILES for [4-[2-(2,6-ditert-butylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate is C[N+](C)=C1C=CC(=CC=C2C=C(C(C)(C)C)OC(C(C)(C)C)=C2)C=C1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [4-[2-(2,6-ditert-butylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
The InChIKey is VMHHIKFQHFTOTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H32NO.ClHO4/c1-22(2,3)20-15-18(16-21(25-20)23(4,5)6)10-9-17-11-13-19(14-12-17)24(7)8;2-1(3,4)5/h9-16H,1-8H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of [4-[2-(2,6-ditert-butylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
[4-[2-(2,6-ditert-butylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate has a molecular weight of 437.96 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-ditert-butylpyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate is sourced from PubChem (CID 5351098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).