2-methyl-6-propan-2-yloxyisoquinolin-2-ium iodide

C13H16INO — CID 21418207

IUPAC2-methyl-6-propan-2-yloxyisoquinolin-2-ium iodide
SMILESCC(C)Oc1ccc2c[n+](C)ccc2c1.[I-]
InChIInChI=1S/C13H16NO.HI/c1-10(2)15-13-5-4-12-9-14(3)7-6-11(12)8-13;/h4-10H,1-3H3;1H/q+1;/p-1
InChIKeyFRFDEPGNFOGSLU-UHFFFAOYSA-M
MW329.18 g/mol
LogP-0.54
Rot. Bonds2

About 2-methyl-6-propan-2-yloxyisoquinolin-2-ium iodide

2-methyl-6-propan-2-yloxyisoquinolin-2-ium iodide (PubChem CID 21418207) has the molecular formula C13H16INO and a molecular weight of 329.18 g/mol. Its IUPAC name is 2-methyl-6-propan-2-yloxyisoquinolin-2-ium iodide.

Molecular Properties

Compound Name2-methyl-6-propan-2-yloxyisoquinolin-2-ium iodide
PubChem CID21418207
Molecular FormulaC13H16INO
Molecular Weight329.18 g/mol
Exact Mass329.03
IUPAC Name2-methyl-6-propan-2-yloxyisoquinolin-2-ium iodide
SMILESCC(C)Oc1ccc2c[n+](C)ccc2c1.[I-]
InChIInChI=1S/C13H16NO.HI/c1-10(2)15-13-5-4-12-9-14(3)7-6-11(12)8-13;/h4-10H,1-3H3;1H/q+1;/p-1
InChIKeyFRFDEPGNFOGSLU-UHFFFAOYSA-M
XLogP-0.54
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.18
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 16738054
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2-methyl-6-(oxolan-3-yloxy)isoquinolin-2-ium
CID 21418206
3-(6-propan-2-yloxynaphthalen-2-yl)prop-2-yn-1-amine
CID 54995869
N-methyl-7-propan-2-yloxyquinolin-2-amine
CID 156731577
CID 88575410
CID 88575410
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CID 146675177
1-[6-(4-propan-2-yloxyphenoxy)naphthalen-2-yl]ethanamine
CID 91533455
3-(6-propan-2-yloxynaphthalen-2-yl)oxy-8-azabicyclo[3.2.1]octane
CID 16678459
2-ethenyl-3-propan-2-yloxynaphthalene;2-propan-2-yloxynaphthalene
CID 173224247
CID 157177640
CID 157177640
5-propan-2-yloxy-1,3-dihydrobenzimidazole-2-thione
CID 18966959

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-propan-2-yloxyisoquinolin-2-ium iodide?
The IUPAC name of 2-methyl-6-propan-2-yloxyisoquinolin-2-ium iodide (CID 21418207) is 2-methyl-6-propan-2-yloxyisoquinolin-2-ium iodide.
What is the SMILES notation for 2-methyl-6-propan-2-yloxyisoquinolin-2-ium iodide?
The canonical SMILES for 2-methyl-6-propan-2-yloxyisoquinolin-2-ium iodide is CC(C)Oc1ccc2c[n+](C)ccc2c1.[I-].
What is the InChIKey of 2-methyl-6-propan-2-yloxyisoquinolin-2-ium iodide?
The InChIKey is FRFDEPGNFOGSLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16NO.HI/c1-10(2)15-13-5-4-12-9-14(3)7-6-11(12)8-13;/h4-10H,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-methyl-6-propan-2-yloxyisoquinolin-2-ium iodide?
2-methyl-6-propan-2-yloxyisoquinolin-2-ium iodide has a molecular weight of 329.18 g/mol, XLogP of -0.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-propan-2-yloxyisoquinolin-2-ium iodide is sourced from PubChem (CID 21418207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).