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

C15H16ClNO5 — CID 134911654

IUPAC1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(=[N+]3CCCC3)o2)cc1
InChIInChI=1S/C15H16NO.ClHO4/c1-2-7-13(8-3-1)14-9-6-10-15(17-14)16-11-4-5-12-16;2-1(3,4)5/h1-3,6-10H,4-5,11-12H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyXUMVTZJALJYUAV-UHFFFAOYSA-M
MW325.75 g/mol
LogP-2.24
Rot. Bonds1

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

1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium perchlorate (PubChem CID 134911654) has the molecular formula C15H16ClNO5 and a molecular weight of 325.75 g/mol. Its IUPAC name is 1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium perchlorate.

Molecular Properties

Compound Name1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium perchlorate
PubChem CID134911654
Molecular FormulaC15H16ClNO5
Molecular Weight325.75 g/mol
Exact Mass325.07
IUPAC Name1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(=[N+]3CCCC3)o2)cc1
InChIInChI=1S/C15H16NO.ClHO4/c1-2-7-13(8-3-1)14-9-6-10-15(17-14)16-11-4-5-12-16;2-1(3,4)5/h1-3,6-10H,4-5,11-12H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyXUMVTZJALJYUAV-UHFFFAOYSA-M
XLogP-2.24
TPSA108.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 5-2.24
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

4-(4-(Dimethylamino)phenyl)-2,6-diphenylpyrylium perchlorate
CID 12278065
[4-(Dimethylamino)-6-phenylpyran-2-ylidene]-dimethylazanium perchlorate
CID 13485917
1-(2-Phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine chloride
CID 13485919
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-pyrrolidin-1-ium-1-ylidene-1,3-oxazine
CID 13972512
5-Phenyl-2-pyrrolidin-1-ium-1-ylidene-1,3-oxathiol-4-olate
CID 14149022
1-(2,6-Diphenylpyran-4-ylidene)piperidin-1-ium
CID 21821361
2,6-Diphenyl-4-(p-dimethylaminostyryl)pyrylium perchlorate
CID 44719758
2,6-Diphenyl-4-(1-methyl-2-pyrrolyl)pyrylium perchlorate
CID 45046433
[4-[(1,3-Diphenyl-6,7-dihydrocyclopenta[c]pyran-5-yl)methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium perchlorate
CID 45148665
2,6-Di-phenyl-4-piperidinopyrylium perchlorate
CID 51062071

Frequently Asked Questions

What is the IUPAC name of 1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium perchlorate?
The IUPAC name of 1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium perchlorate (CID 134911654) is 1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium perchlorate.
What is the SMILES notation for 1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium perchlorate?
The canonical SMILES for 1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cccc(=[N+]3CCCC3)o2)cc1.
What is the InChIKey of 1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium perchlorate?
The InChIKey is XUMVTZJALJYUAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16NO.ClHO4/c1-2-7-13(8-3-1)14-9-6-10-15(17-14)16-11-4-5-12-16;2-1(3,4)5/h1-3,6-10H,4-5,11-12H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium perchlorate?
1-(6-phenylpyran-2-ylidene)pyrrolidin-1-ium perchlorate has a molecular weight of 325.75 g/mol, XLogP of -2.24, 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)pyrrolidin-1-ium perchlorate is sourced from PubChem (CID 134911654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).