1-(pyridin-1-ium-1-ylmethyl)-3,4-dihydroisoquinoline

C15H15N2+ — CID 15313436

IUPAC1-(pyridin-1-ium-1-ylmethyl)-3,4-dihydroisoquinoline
SMILESc1cc[n+](CC2=NCCc3ccccc32)cc1
InChIInChI=1S/C15H15N2/c1-4-10-17(11-5-1)12-15-14-7-3-2-6-13(14)8-9-16-15/h1-7,10-11H,8-9,12H2/q+1
InChIKeyAFZPWXMQKAXOSP-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.02
Rot. Bonds2

About 1-(pyridin-1-ium-1-ylmethyl)-3,4-dihydroisoquinoline

1-(pyridin-1-ium-1-ylmethyl)-3,4-dihydroisoquinoline (PubChem CID 15313436) has the molecular formula C15H15N2+ and a molecular weight of 223.30 g/mol. Its IUPAC name is 1-(pyridin-1-ium-1-ylmethyl)-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name1-(pyridin-1-ium-1-ylmethyl)-3,4-dihydroisoquinoline
PubChem CID15313436
Molecular FormulaC15H15N2+
Molecular Weight223.30 g/mol
Exact Mass223.12
IUPAC Name1-(pyridin-1-ium-1-ylmethyl)-3,4-dihydroisoquinoline
SMILESc1cc[n+](CC2=NCCc3ccccc32)cc1
InChIInChI=1S/C15H15N2/c1-4-10-17(11-5-1)12-15-14-7-3-2-6-13(14)8-9-16-15/h1-7,10-11H,8-9,12H2/q+1
InChIKeyAFZPWXMQKAXOSP-UHFFFAOYSA-N
XLogP2.02
TPSA16.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(pyridin-1-ium-1-ylmethyl)-3,4-dihydroisoquinoline?
The IUPAC name of 1-(pyridin-1-ium-1-ylmethyl)-3,4-dihydroisoquinoline (CID 15313436) is 1-(pyridin-1-ium-1-ylmethyl)-3,4-dihydroisoquinoline.
What is the SMILES notation for 1-(pyridin-1-ium-1-ylmethyl)-3,4-dihydroisoquinoline?
The canonical SMILES for 1-(pyridin-1-ium-1-ylmethyl)-3,4-dihydroisoquinoline is c1cc[n+](CC2=NCCc3ccccc32)cc1.
What is the InChIKey of 1-(pyridin-1-ium-1-ylmethyl)-3,4-dihydroisoquinoline?
The InChIKey is AFZPWXMQKAXOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N2/c1-4-10-17(11-5-1)12-15-14-7-3-2-6-13(14)8-9-16-15/h1-7,10-11H,8-9,12H2/q+1.
What are the key properties of 1-(pyridin-1-ium-1-ylmethyl)-3,4-dihydroisoquinoline?
1-(pyridin-1-ium-1-ylmethyl)-3,4-dihydroisoquinoline has a molecular weight of 223.30 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-1-ium-1-ylmethyl)-3,4-dihydroisoquinoline is sourced from PubChem (CID 15313436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).