1,1-diphenyl-2,3-dihydropyrrol-1-ium perchlorate

C16H16ClNO4 — CID 141071377

IUPAC1,1-diphenyl-2,3-dihydropyrrol-1-ium perchlorate
SMILESC1=C[N+](c2ccccc2)(c2ccccc2)CC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H16N.ClHO4/c1-3-9-15(10-4-1)17(13-7-8-14-17)16-11-5-2-6-12-16;2-1(3,4)5/h1-7,9-13H,8,14H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyHIWNBYYMPQNXOA-UHFFFAOYSA-M
MW321.76 g/mol
LogP-0.51
Rot. Bonds2

About 1,1-diphenyl-2,3-dihydropyrrol-1-ium perchlorate

1,1-diphenyl-2,3-dihydropyrrol-1-ium perchlorate (PubChem CID 141071377) has the molecular formula C16H16ClNO4 and a molecular weight of 321.76 g/mol. Its IUPAC name is 1,1-diphenyl-2,3-dihydropyrrol-1-ium perchlorate.

Molecular Properties

Compound Name1,1-diphenyl-2,3-dihydropyrrol-1-ium perchlorate
PubChem CID141071377
Molecular FormulaC16H16ClNO4
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name1,1-diphenyl-2,3-dihydropyrrol-1-ium perchlorate
SMILESC1=C[N+](c2ccccc2)(c2ccccc2)CC1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H16N.ClHO4/c1-3-9-15(10-4-1)17(13-7-8-14-17)16-11-5-2-6-12-16;2-1(3,4)5/h1-7,9-13H,8,14H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyHIWNBYYMPQNXOA-UHFFFAOYSA-M
XLogP-0.51
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diphenyl-2,3-dihydropyrrol-1-ium perchlorate?
The IUPAC name of 1,1-diphenyl-2,3-dihydropyrrol-1-ium perchlorate (CID 141071377) is 1,1-diphenyl-2,3-dihydropyrrol-1-ium perchlorate.
What is the SMILES notation for 1,1-diphenyl-2,3-dihydropyrrol-1-ium perchlorate?
The canonical SMILES for 1,1-diphenyl-2,3-dihydropyrrol-1-ium perchlorate is C1=C[N+](c2ccccc2)(c2ccccc2)CC1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1,1-diphenyl-2,3-dihydropyrrol-1-ium perchlorate?
The InChIKey is HIWNBYYMPQNXOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16N.ClHO4/c1-3-9-15(10-4-1)17(13-7-8-14-17)16-11-5-2-6-12-16;2-1(3,4)5/h1-7,9-13H,8,14H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 1,1-diphenyl-2,3-dihydropyrrol-1-ium perchlorate?
1,1-diphenyl-2,3-dihydropyrrol-1-ium perchlorate has a molecular weight of 321.76 g/mol, XLogP of -0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenyl-2,3-dihydropyrrol-1-ium perchlorate is sourced from PubChem (CID 141071377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).