1-(6-phenylpyran-2-ylidene)piperidin-1-ium perchlorate

C16H18ClNO5 — CID 134910910

IUPAC1-(6-phenylpyran-2-ylidene)piperidin-1-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(=[N+]3CCCCC3)o2)cc1
InChIInChI=1S/C16H18NO.ClHO4/c1-3-8-14(9-4-1)15-10-7-11-16(18-15)17-12-5-2-6-13-17;2-1(3,4)5/h1,3-4,7-11H,2,5-6,12-13H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyOAEAGZXOFQVVPI-UHFFFAOYSA-M
MW339.77 g/mol
LogP-1.85
Rot. Bonds1

About 1-(6-phenylpyran-2-ylidene)piperidin-1-ium perchlorate

1-(6-phenylpyran-2-ylidene)piperidin-1-ium perchlorate (PubChem CID 134910910) has the molecular formula C16H18ClNO5 and a molecular weight of 339.77 g/mol. Its IUPAC name is 1-(6-phenylpyran-2-ylidene)piperidin-1-ium perchlorate.

Molecular Properties

Compound Name1-(6-phenylpyran-2-ylidene)piperidin-1-ium perchlorate
PubChem CID134910910
Molecular FormulaC16H18ClNO5
Molecular Weight339.77 g/mol
Exact Mass339.09
IUPAC Name1-(6-phenylpyran-2-ylidene)piperidin-1-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(=[N+]3CCCCC3)o2)cc1
InChIInChI=1S/C16H18NO.ClHO4/c1-3-8-14(9-4-1)15-10-7-11-16(18-15)17-12-5-2-6-13-17;2-1(3,4)5/h1,3-4,7-11H,2,5-6,12-13H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyOAEAGZXOFQVVPI-UHFFFAOYSA-M
XLogP-1.85
TPSA108.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.77
LogP ≤ 5-1.85
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

1-(Phenylmethoxy)-4-piperidylbut-2-yne, chloride
CID 16192747
1-(4-Phenylmethoxybutyl)piperidine
CID 54129740
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
2,3-Dimethyl-6,6-diphenyl-4,5-dihydro-1,3-oxazin-3-ium perchlorate
CID 12201258
1-(2-Phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine perchlorate
CID 13485923
2,6-Diphenyl-4-pyrrolidin-1-ium-1-ylidene-1,3-oxazine perchlorate
CID 13972511
2,6-Diphenyl-4-(4-dimethylaminostyryl)pyrylium chloride
CID 15686504
1-(2,6-Diphenylpyran-4-ylidene)piperidin-1-ium
CID 21821361
2,6-Diphenyl-4-(p-dimethylaminostyryl)pyrylium perchlorate
CID 44719758

Frequently Asked Questions

What is the IUPAC name of 1-(6-phenylpyran-2-ylidene)piperidin-1-ium perchlorate?
The IUPAC name of 1-(6-phenylpyran-2-ylidene)piperidin-1-ium perchlorate (CID 134910910) is 1-(6-phenylpyran-2-ylidene)piperidin-1-ium perchlorate.
What is the SMILES notation for 1-(6-phenylpyran-2-ylidene)piperidin-1-ium perchlorate?
The canonical SMILES for 1-(6-phenylpyran-2-ylidene)piperidin-1-ium perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(=[N+]3CCCCC3)o2)cc1.
What is the InChIKey of 1-(6-phenylpyran-2-ylidene)piperidin-1-ium perchlorate?
The InChIKey is OAEAGZXOFQVVPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18NO.ClHO4/c1-3-8-14(9-4-1)15-10-7-11-16(18-15)17-12-5-2-6-13-17;2-1(3,4)5/h1,3-4,7-11H,2,5-6,12-13H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-(6-phenylpyran-2-ylidene)piperidin-1-ium perchlorate?
1-(6-phenylpyran-2-ylidene)piperidin-1-ium perchlorate has a molecular weight of 339.77 g/mol, XLogP of -1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-phenylpyran-2-ylidene)piperidin-1-ium perchlorate is sourced from PubChem (CID 134910910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).