10-prop-2-ynyl-1,2,3,4-tetrahydroacridin-10-ium perchlorate

C16H16ClNO4 — CID 22368138

IUPAC10-prop-2-ynyl-1,2,3,4-tetrahydroacridin-10-ium perchlorate
SMILESC#CC[n+]1c2c(cc3ccccc31)CCCC2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H16N.ClHO4/c1-2-11-17-15-9-5-3-7-13(15)12-14-8-4-6-10-16(14)17;2-1(3,4)5/h1,3,5,7,9,12H,4,6,8,10-11H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyISKKGOIXELEHNP-UHFFFAOYSA-M
MW321.76 g/mol
LogP-2.12
Rot. Bonds1

About 10-prop-2-ynyl-1,2,3,4-tetrahydroacridin-10-ium perchlorate

10-prop-2-ynyl-1,2,3,4-tetrahydroacridin-10-ium perchlorate (PubChem CID 22368138) has the molecular formula C16H16ClNO4 and a molecular weight of 321.76 g/mol. Its IUPAC name is 10-prop-2-ynyl-1,2,3,4-tetrahydroacridin-10-ium perchlorate.

Molecular Properties

Compound Name10-prop-2-ynyl-1,2,3,4-tetrahydroacridin-10-ium perchlorate
PubChem CID22368138
Molecular FormulaC16H16ClNO4
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name10-prop-2-ynyl-1,2,3,4-tetrahydroacridin-10-ium perchlorate
SMILESC#CC[n+]1c2c(cc3ccccc31)CCCC2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H16N.ClHO4/c1-2-11-17-15-9-5-3-7-13(15)12-14-8-4-6-10-16(14)17;2-1(3,4)5/h1,3,5,7,9,12H,4,6,8,10-11H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyISKKGOIXELEHNP-UHFFFAOYSA-M
XLogP-2.12
TPSA96.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 5-2.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-prop-2-ynyl-1,2,3,4-tetrahydroacridin-10-ium perchlorate?
The IUPAC name of 10-prop-2-ynyl-1,2,3,4-tetrahydroacridin-10-ium perchlorate (CID 22368138) is 10-prop-2-ynyl-1,2,3,4-tetrahydroacridin-10-ium perchlorate.
What is the SMILES notation for 10-prop-2-ynyl-1,2,3,4-tetrahydroacridin-10-ium perchlorate?
The canonical SMILES for 10-prop-2-ynyl-1,2,3,4-tetrahydroacridin-10-ium perchlorate is C#CC[n+]1c2c(cc3ccccc31)CCCC2.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 10-prop-2-ynyl-1,2,3,4-tetrahydroacridin-10-ium perchlorate?
The InChIKey is ISKKGOIXELEHNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16N.ClHO4/c1-2-11-17-15-9-5-3-7-13(15)12-14-8-4-6-10-16(14)17;2-1(3,4)5/h1,3,5,7,9,12H,4,6,8,10-11H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 10-prop-2-ynyl-1,2,3,4-tetrahydroacridin-10-ium perchlorate?
10-prop-2-ynyl-1,2,3,4-tetrahydroacridin-10-ium perchlorate has a molecular weight of 321.76 g/mol, XLogP of -2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-prop-2-ynyl-1,2,3,4-tetrahydroacridin-10-ium perchlorate is sourced from PubChem (CID 22368138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).