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

C15H18ClNO4S — CID 21144736

IUPAC[4-(2,6-dimethylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
SMILESCC1=CC(=C2C=CC(=[N+](C)C)C=C2)C=C(C)S1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C15H18NS.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
InChIKeyBMHAIPGYXFPWBU-UHFFFAOYSA-M
MW343.83 g/mol
LogP-1.08
Rot. Bonds

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

[4-(2,6-dimethylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate (PubChem CID 21144736) has the molecular formula C15H18ClNO4S and a molecular weight of 343.83 g/mol. Its IUPAC name is [4-(2,6-dimethylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate.

Molecular Properties

Compound Name[4-(2,6-dimethylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
PubChem CID21144736
Molecular FormulaC15H18ClNO4S
Molecular Weight343.83 g/mol
Exact Mass343.06
IUPAC Name[4-(2,6-dimethylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
SMILESCC1=CC(=C2C=CC(=[N+](C)C)C=C2)C=C(C)S1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C15H18NS.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
InChIKeyBMHAIPGYXFPWBU-UHFFFAOYSA-M
XLogP-1.08
TPSA95.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 5-1.08
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-(2,6-dimethylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
The IUPAC name of [4-(2,6-dimethylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate (CID 21144736) is [4-(2,6-dimethylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate.
What is the SMILES notation for [4-(2,6-dimethylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
The canonical SMILES for [4-(2,6-dimethylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate is CC1=CC(=C2C=CC(=[N+](C)C)C=C2)C=C(C)S1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [4-(2,6-dimethylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
The InChIKey is BMHAIPGYXFPWBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18NS.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-dimethylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate?
[4-(2,6-dimethylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate has a molecular weight of 343.83 g/mol, XLogP of -1.08, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dimethylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate is sourced from PubChem (CID 21144736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).