1-(2,6-diphenylpyran-4-ylidene)piperidin-1-ium perchlorate

C22H22ClNO5 — CID 51062071

IUPAC1-(2,6-diphenylpyran-4-ylidene)piperidin-1-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(=[N+]3CCCCC3)cc(-c3ccccc3)o2)cc1
InChIInChI=1S/C22H22NO.ClHO4/c1-4-10-18(11-5-1)21-16-20(23-14-8-3-9-15-23)17-22(24-21)19-12-6-2-7-13-19;2-1(3,4)5/h1-2,4-7,10-13,16-17H,3,8-9,14-15H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyWSZDLPVOURGNCA-UHFFFAOYSA-M
MW415.87 g/mol
LogP-0.19
Rot. Bonds2

About 1-(2,6-diphenylpyran-4-ylidene)piperidin-1-ium perchlorate

1-(2,6-diphenylpyran-4-ylidene)piperidin-1-ium perchlorate (PubChem CID 51062071) has the molecular formula C22H22ClNO5 and a molecular weight of 415.87 g/mol. Its IUPAC name is 1-(2,6-diphenylpyran-4-ylidene)piperidin-1-ium perchlorate.

Molecular Properties

Compound Name1-(2,6-diphenylpyran-4-ylidene)piperidin-1-ium perchlorate
PubChem CID51062071
Molecular FormulaC22H22ClNO5
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC Name1-(2,6-diphenylpyran-4-ylidene)piperidin-1-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(=[N+]3CCCCC3)cc(-c3ccccc3)o2)cc1
InChIInChI=1S/C22H22NO.ClHO4/c1-4-10-18(11-5-1)21-16-20(23-14-8-3-9-15-23)17-22(24-21)19-12-6-2-7-13-19;2-1(3,4)5/h1-2,4-7,10-13,16-17H,3,8-9,14-15H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyWSZDLPVOURGNCA-UHFFFAOYSA-M
XLogP-0.19
TPSA108.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Pyrylium, 4-(4-(dimethylamino)phenyl)-2,6-diphenyl-, sulfate (1:1)
CID 113002
4-(4-(Dimethylamino)phenyl)-2,6-diphenylpyrylium perchlorate
CID 12278065
6-(4-Dimethylami-nostyryl)-2,4-diphenylpyrylium perchlorate
CID 13710030
Dimethyl-(4-methyl-2-phenylchromen-7-ylidene)azanium
CID 88010727
Diethyl-(4-hydroxy-2-phenylchromen-7-ylidene)azanium
CID 91276437
4-(4-(Dimethylamino)phenyl)-2,6-diphenylpyrylium
CID 113003
[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 145341617
[(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-hydroxycyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 154594087
(6E)-6-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-1-propyl-3,4-dihydro-2H-quinolin-1-ium
CID 154594206
[4-[(E,4E)-4-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]but-2-enylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 154594299
[(4E)-4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]-(2-cyanoethyl)-ethylazanium
CID 154594305
[4-[(2E)-2-[4,6-bis(3-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 154594306

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diphenylpyran-4-ylidene)piperidin-1-ium perchlorate?
The IUPAC name of 1-(2,6-diphenylpyran-4-ylidene)piperidin-1-ium perchlorate (CID 51062071) is 1-(2,6-diphenylpyran-4-ylidene)piperidin-1-ium perchlorate.
What is the SMILES notation for 1-(2,6-diphenylpyran-4-ylidene)piperidin-1-ium perchlorate?
The canonical SMILES for 1-(2,6-diphenylpyran-4-ylidene)piperidin-1-ium perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(=[N+]3CCCCC3)cc(-c3ccccc3)o2)cc1.
What is the InChIKey of 1-(2,6-diphenylpyran-4-ylidene)piperidin-1-ium perchlorate?
The InChIKey is WSZDLPVOURGNCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22NO.ClHO4/c1-4-10-18(11-5-1)21-16-20(23-14-8-3-9-15-23)17-22(24-21)19-12-6-2-7-13-19;2-1(3,4)5/h1-2,4-7,10-13,16-17H,3,8-9,14-15H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-(2,6-diphenylpyran-4-ylidene)piperidin-1-ium perchlorate?
1-(2,6-diphenylpyran-4-ylidene)piperidin-1-ium perchlorate has a molecular weight of 415.87 g/mol, XLogP of -0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diphenylpyran-4-ylidene)piperidin-1-ium perchlorate is sourced from PubChem (CID 51062071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).