hydron;2-prop-2-enyl-3,4-dihydroisoquinolin-2-ium

C12H15N+2 — CID 67130993

IUPAChydron;2-prop-2-enyl-3,4-dihydroisoquinolin-2-ium
SMILESC=CC[N+]1=Cc2ccccc2CC1.[H+]
InChIInChI=1S/C12H14N/c1-2-8-13-9-7-11-5-3-4-6-12(11)10-13/h2-6,10H,1,7-9H2/q+1/p+1
InChIKeyCNVZFJVHQGMZOR-UHFFFAOYSA-O
MW173.26 g/mol
LogP1.97
Rot. Bonds2

About hydron;2-prop-2-enyl-3,4-dihydroisoquinolin-2-ium

hydron;2-prop-2-enyl-3,4-dihydroisoquinolin-2-ium (PubChem CID 67130993) has the molecular formula C12H15N+2 and a molecular weight of 173.26 g/mol. Its IUPAC name is hydron;2-prop-2-enyl-3,4-dihydroisoquinolin-2-ium.

Molecular Properties

Compound Namehydron;2-prop-2-enyl-3,4-dihydroisoquinolin-2-ium
PubChem CID67130993
Molecular FormulaC12H15N+2
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Namehydron;2-prop-2-enyl-3,4-dihydroisoquinolin-2-ium
SMILESC=CC[N+]1=Cc2ccccc2CC1.[H+]
InChIInChI=1S/C12H14N/c1-2-8-13-9-7-11-5-3-4-6-12(11)10-13/h2-6,10H,1,7-9H2/q+1/p+1
InChIKeyCNVZFJVHQGMZOR-UHFFFAOYSA-O
XLogP1.97
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydron;2-prop-2-enyl-3,4-dihydroisoquinolin-2-ium?
The IUPAC name of hydron;2-prop-2-enyl-3,4-dihydroisoquinolin-2-ium (CID 67130993) is hydron;2-prop-2-enyl-3,4-dihydroisoquinolin-2-ium.
What is the SMILES notation for hydron;2-prop-2-enyl-3,4-dihydroisoquinolin-2-ium?
The canonical SMILES for hydron;2-prop-2-enyl-3,4-dihydroisoquinolin-2-ium is C=CC[N+]1=Cc2ccccc2CC1.[H+].
What is the InChIKey of hydron;2-prop-2-enyl-3,4-dihydroisoquinolin-2-ium?
The InChIKey is CNVZFJVHQGMZOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14N/c1-2-8-13-9-7-11-5-3-4-6-12(11)10-13/h2-6,10H,1,7-9H2/q+1/p+1.
What are the key properties of hydron;2-prop-2-enyl-3,4-dihydroisoquinolin-2-ium?
hydron;2-prop-2-enyl-3,4-dihydroisoquinolin-2-ium has a molecular weight of 173.26 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;2-prop-2-enyl-3,4-dihydroisoquinolin-2-ium is sourced from PubChem (CID 67130993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).