1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine perchlorate

C19H23ClN2O5 — CID 13485923

IUPAC1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(N3CCCC3)cc(=[N+]3CCCC3)o2)cc1
InChIInChI=1S/C19H23N2O.ClHO4/c1-2-8-16(9-3-1)18-14-17(20-10-4-5-11-20)15-19(22-18)21-12-6-7-13-21;2-1(3,4)5/h1-3,8-9,14-15H,4-7,10-13H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyBIJFGFYVXAHSOA-UHFFFAOYSA-M
MW394.86 g/mol
LogP-1.64
Rot. Bonds2

About 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine perchlorate

1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine perchlorate (PubChem CID 13485923) has the molecular formula C19H23ClN2O5 and a molecular weight of 394.86 g/mol. Its IUPAC name is 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine perchlorate.

Molecular Properties

Compound Name1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine perchlorate
PubChem CID13485923
Molecular FormulaC19H23ClN2O5
Molecular Weight394.86 g/mol
Exact Mass394.13
IUPAC Name1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(N3CCCC3)cc(=[N+]3CCCC3)o2)cc1
InChIInChI=1S/C19H23N2O.ClHO4/c1-2-8-16(9-3-1)18-14-17(20-10-4-5-11-20)15-19(22-18)21-12-6-7-13-21;2-1(3,4)5/h1-3,8-9,14-15H,4-7,10-13H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyBIJFGFYVXAHSOA-UHFFFAOYSA-M
XLogP-1.64
TPSA111.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 5-1.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[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
2,6-Diphenyl-4-pyrrolidin-1-ium-1-ylidene-1,3-oxazine perchlorate
CID 13972511
2,6-Diphenyl-4-(1-methyl-2-pyrrolyl)pyrylium perchlorate
CID 45046433
1-(2-Phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine;tetraphenylboranuide
CID 134868077
1-(6-Phenylpyran-2-ylidene)piperidin-1-ium perchlorate
CID 134910910
1-(6-Phenylpyran-2-ylidene)pyrrolidin-1-ium perchlorate
CID 134911654
[4-(Dimethylamino)-6-phenylpyran-2-ylidene]-dimethylazanium
CID 13485918
1-(2-Phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine
CID 13485920
(2Z)-5-phenyl-2-(1-piperidin-1-ylethylidene)-N-prop-1-en-2-ylfuran-3-imine
CID 141961150
1-(4-Methyl-2-phenylchromen-7-ylidene)pyrrolidin-1-ium
CID 147999935
1-(2,6-Diphenylpyran-4-ylidene)pyrrolidin-1-ium
CID 21824910

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine perchlorate?
The IUPAC name of 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine perchlorate (CID 13485923) is 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine perchlorate.
What is the SMILES notation for 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine perchlorate?
The canonical SMILES for 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc(N3CCCC3)cc(=[N+]3CCCC3)o2)cc1.
What is the InChIKey of 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine perchlorate?
The InChIKey is BIJFGFYVXAHSOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23N2O.ClHO4/c1-2-8-16(9-3-1)18-14-17(20-10-4-5-11-20)15-19(22-18)21-12-6-7-13-21;2-1(3,4)5/h1-3,8-9,14-15H,4-7,10-13H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine perchlorate?
1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine perchlorate has a molecular weight of 394.86 g/mol, XLogP of -1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine perchlorate is sourced from PubChem (CID 13485923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).