N-ethyl-1-methylisoquinolin-2-ium-5-amine iodide

C12H15IN2 — CID 19788515

IUPACN-ethyl-1-methylisoquinolin-2-ium-5-amine iodide
SMILESCCNc1cccc2c(C)[nH+]ccc12.[I-]
InChIInChI=1S/C12H14N2.HI/c1-3-13-12-6-4-5-10-9(2)14-8-7-11(10)12;/h4-8,13H,3H2,1-2H3;1H
InChIKeyNPOYBHQHRVYJDH-UHFFFAOYSA-N
MW314.17 g/mol
LogP-0.60
Rot. Bonds2

About N-ethyl-1-methylisoquinolin-2-ium-5-amine iodide

N-ethyl-1-methylisoquinolin-2-ium-5-amine iodide (PubChem CID 19788515) has the molecular formula C12H15IN2 and a molecular weight of 314.17 g/mol. Its IUPAC name is N-ethyl-1-methylisoquinolin-2-ium-5-amine iodide.

Molecular Properties

Compound NameN-ethyl-1-methylisoquinolin-2-ium-5-amine iodide
PubChem CID19788515
Molecular FormulaC12H15IN2
Molecular Weight314.17 g/mol
Exact Mass314.03
IUPAC NameN-ethyl-1-methylisoquinolin-2-ium-5-amine iodide
SMILESCCNc1cccc2c(C)[nH+]ccc12.[I-]
InChIInChI=1S/C12H14N2.HI/c1-3-13-12-6-4-5-10-9(2)14-8-7-11(10)12;/h4-8,13H,3H2,1-2H3;1H
InChIKeyNPOYBHQHRVYJDH-UHFFFAOYSA-N
XLogP-0.60
TPSA26.17 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-methylisoquinolin-2-ium-5-amine iodide?
The IUPAC name of N-ethyl-1-methylisoquinolin-2-ium-5-amine iodide (CID 19788515) is N-ethyl-1-methylisoquinolin-2-ium-5-amine iodide.
What is the SMILES notation for N-ethyl-1-methylisoquinolin-2-ium-5-amine iodide?
The canonical SMILES for N-ethyl-1-methylisoquinolin-2-ium-5-amine iodide is CCNc1cccc2c(C)[nH+]ccc12.[I-].
What is the InChIKey of N-ethyl-1-methylisoquinolin-2-ium-5-amine iodide?
The InChIKey is NPOYBHQHRVYJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2.HI/c1-3-13-12-6-4-5-10-9(2)14-8-7-11(10)12;/h4-8,13H,3H2,1-2H3;1H.
What are the key properties of N-ethyl-1-methylisoquinolin-2-ium-5-amine iodide?
N-ethyl-1-methylisoquinolin-2-ium-5-amine iodide has a molecular weight of 314.17 g/mol, XLogP of -0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-methylisoquinolin-2-ium-5-amine iodide is sourced from PubChem (CID 19788515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).