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

C15H18ClNO4Se — CID 88701038

IUPAC[4-(2,6-dimethylselenopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
SMILESCC1=CC(=C2C=CC(=[N+](C)C)C=C2)C=C(C)[Se]1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C15H18NSe.ClHO4/c1-11-9-14(10-12(2)17-11)13-5-7-15(8-6-13)16(3)4;2-1(3,4)5/h5-10H,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyOOOPOGRUXHVFAP-UHFFFAOYSA-M
MW390.73 g/mol
LogP-2.11
Rot. Bonds

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

[4-(2,6-dimethylselenopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate (PubChem CID 88701038) has the molecular formula C15H18ClNO4Se and a molecular weight of 390.73 g/mol. Its IUPAC name is [4-(2,6-dimethylselenopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate.

Molecular Properties

Compound Name[4-(2,6-dimethylselenopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
PubChem CID88701038
Molecular FormulaC15H18ClNO4Se
Molecular Weight390.73 g/mol
Exact Mass391.01
IUPAC Name[4-(2,6-dimethylselenopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
SMILESCC1=CC(=C2C=CC(=[N+](C)C)C=C2)C=C(C)[Se]1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C15H18NSe.ClHO4/c1-11-9-14(10-12(2)17-11)13-5-7-15(8-6-13)16(3)4;2-1(3,4)5/h5-10H,1-4H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyOOOPOGRUXHVFAP-UHFFFAOYSA-M
XLogP-2.11
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.73
LogP ≤ 5-2.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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-(2,6-dimethylselenopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
The IUPAC name of [4-(2,6-dimethylselenopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate (CID 88701038) is [4-(2,6-dimethylselenopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate.
What is the SMILES notation for [4-(2,6-dimethylselenopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
The canonical SMILES for [4-(2,6-dimethylselenopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate is CC1=CC(=C2C=CC(=[N+](C)C)C=C2)C=C(C)[Se]1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [4-(2,6-dimethylselenopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
The InChIKey is OOOPOGRUXHVFAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18NSe.ClHO4/c1-11-9-14(10-12(2)17-11)13-5-7-15(8-6-13)16(3)4;2-1(3,4)5/h5-10H,1-4H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of [4-(2,6-dimethylselenopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
[4-(2,6-dimethylselenopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate has a molecular weight of 390.73 g/mol, XLogP of -2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dimethylselenopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate is sourced from PubChem (CID 88701038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).