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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Related Compounds

1-Methyl-4-(2'-methylphenyl)-1,2,3,6-tetrahydropyridine
CID 91767
3,4-Dihydroisoquinoline
CID 76705
N-benzylidene-2-phenylethanamine
CID 576350
Isoquinoline, 3,4-dihydro-3,3-dimethyl-, 2-oxide
CID 3073403
1-Methyl-3,4-dihydroisoquinoline
CID 231502
2,3-Dihydro-1-methyl-4-phenylpyridinium
CID 150459
1,3-Dimethyl-3,4-dihydroisoquinoline
CID 3245338
Isoquinoline, 3,4-dihydro-, 2-oxide
CID 141110
5H-Dibenz(c,e)azepine
CID 6451520
6-ethyl-5H-dibenz(c,e)azepine
CID 127052
Isoquinolinium, 3,4-dihydro-1,2,3,3-tetramethyl-, iodide
CID 3078228
1-Methyl-4-(2'-ethylphenyl)-1,2,3,6-tetrahydropyridine
CID 129529

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).