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

C19H23ClN2O — CID 13485919

IUPAC1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine chloride
SMILES[Cl-].c1ccc(-c2cc(N3CCCC3)cc(=[N+]3CCCC3)o2)cc1
InChIInChI=1S/C19H23N2O.ClH/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;/h1-3,8-9,14-15H,4-7,10-13H2;1H/q+1;/p-1
InChIKeyZNIGUSAMOFZKLQ-UHFFFAOYSA-M
MW330.86 g/mol
LogP0.12
Rot. Bonds2

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

1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine chloride (PubChem CID 13485919) has the molecular formula C19H23ClN2O and a molecular weight of 330.86 g/mol. Its IUPAC name is 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine chloride.

Molecular Properties

Compound Name1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine chloride
PubChem CID13485919
Molecular FormulaC19H23ClN2O
Molecular Weight330.86 g/mol
Exact Mass330.15
IUPAC Name1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine chloride
SMILES[Cl-].c1ccc(-c2cc(N3CCCC3)cc(=[N+]3CCCC3)o2)cc1
InChIInChI=1S/C19H23N2O.ClH/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;/h1-3,8-9,14-15H,4-7,10-13H2;1H/q+1;/p-1
InChIKeyZNIGUSAMOFZKLQ-UHFFFAOYSA-M
XLogP0.12
TPSA19.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 perchlorate
CID 13485923
2,6-Diphenyl-4-pyrrolidin-1-ium-1-ylidene-1,3-oxazine
CID 13972512
1-(2-Phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine;tetraphenylboranuide
CID 134868077
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
3-Phenylmethoxy-6,7-dihydroindolo[2,3-a]quinolizine
CID 86646326
(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
1-(6-Phenylpyran-2-ylidene)pyrrolidin-1-ium
CID 134911655

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine chloride?
The IUPAC name of 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine chloride (CID 13485919) is 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine chloride.
What is the SMILES notation for 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine chloride?
The canonical SMILES for 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine chloride is [Cl-].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 chloride?
The InChIKey is ZNIGUSAMOFZKLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23N2O.ClH/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;/h1-3,8-9,14-15H,4-7,10-13H2;1H/q+1;/p-1.
What are the key properties of 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine chloride?
1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine chloride has a molecular weight of 330.86 g/mol, XLogP of 0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyl-6-pyrrolidin-1-ium-1-ylidenepyran-4-yl)pyrrolidine chloride is sourced from PubChem (CID 13485919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).