5-phenyl-2,3,7,8,9,10-hexahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium perchlorate

C18H20ClNO4 — CID 44654942

IUPAC5-phenyl-2,3,7,8,9,10-hexahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc3c(c4[n+]2CCC4)CCCC3)cc1
InChIInChI=1S/C18H20N.ClHO4/c1-2-7-14(8-3-1)18-13-15-9-4-5-10-16(15)17-11-6-12-19(17)18;2-1(3,4)5/h1-3,7-8,13H,4-6,9-12H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyVYKQBXCJKOOZER-UHFFFAOYSA-M
MW349.81 g/mol
LogP-1.29
Rot. Bonds1

About 5-phenyl-2,3,7,8,9,10-hexahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium perchlorate

5-phenyl-2,3,7,8,9,10-hexahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium perchlorate (PubChem CID 44654942) has the molecular formula C18H20ClNO4 and a molecular weight of 349.81 g/mol. Its IUPAC name is 5-phenyl-2,3,7,8,9,10-hexahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium perchlorate.

Molecular Properties

Compound Name5-phenyl-2,3,7,8,9,10-hexahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium perchlorate
PubChem CID44654942
Molecular FormulaC18H20ClNO4
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Name5-phenyl-2,3,7,8,9,10-hexahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc3c(c4[n+]2CCC4)CCCC3)cc1
InChIInChI=1S/C18H20N.ClHO4/c1-2-7-14(8-3-1)18-13-15-9-4-5-10-16(15)17-11-6-12-19(17)18;2-1(3,4)5/h1-3,7-8,13H,4-6,9-12H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyVYKQBXCJKOOZER-UHFFFAOYSA-M
XLogP-1.29
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 5-1.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2,3,7,8,9,10-hexahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium perchlorate?
The IUPAC name of 5-phenyl-2,3,7,8,9,10-hexahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium perchlorate (CID 44654942) is 5-phenyl-2,3,7,8,9,10-hexahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium perchlorate.
What is the SMILES notation for 5-phenyl-2,3,7,8,9,10-hexahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium perchlorate?
The canonical SMILES for 5-phenyl-2,3,7,8,9,10-hexahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2cc3c(c4[n+]2CCC4)CCCC3)cc1.
What is the InChIKey of 5-phenyl-2,3,7,8,9,10-hexahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium perchlorate?
The InChIKey is VYKQBXCJKOOZER-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20N.ClHO4/c1-2-7-14(8-3-1)18-13-15-9-4-5-10-16(15)17-11-6-12-19(17)18;2-1(3,4)5/h1-3,7-8,13H,4-6,9-12H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 5-phenyl-2,3,7,8,9,10-hexahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium perchlorate?
5-phenyl-2,3,7,8,9,10-hexahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium perchlorate has a molecular weight of 349.81 g/mol, XLogP of -1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2,3,7,8,9,10-hexahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium perchlorate is sourced from PubChem (CID 44654942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).