2-methyl-1-propan-2-ylisoquinolin-2-ium iodide

C13H16IN — CID 11151118

IUPAC2-methyl-1-propan-2-ylisoquinolin-2-ium iodide
SMILESCC(C)c1c2ccccc2cc[n+]1C.[I-]
InChIInChI=1S/C13H16N.HI/c1-10(2)13-12-7-5-4-6-11(12)8-9-14(13)3;/h4-10H,1-3H3;1H/q+1;/p-1
InChIKeyGHTLIWPIGQAUJI-UHFFFAOYSA-M
MW313.18 g/mol
LogP-0.21
Rot. Bonds1

About 2-methyl-1-propan-2-ylisoquinolin-2-ium iodide

2-methyl-1-propan-2-ylisoquinolin-2-ium iodide (PubChem CID 11151118) has the molecular formula C13H16IN and a molecular weight of 313.18 g/mol. Its IUPAC name is 2-methyl-1-propan-2-ylisoquinolin-2-ium iodide.

Molecular Properties

Compound Name2-methyl-1-propan-2-ylisoquinolin-2-ium iodide
PubChem CID11151118
Molecular FormulaC13H16IN
Molecular Weight313.18 g/mol
Exact Mass313.03
IUPAC Name2-methyl-1-propan-2-ylisoquinolin-2-ium iodide
SMILESCC(C)c1c2ccccc2cc[n+]1C.[I-]
InChIInChI=1S/C13H16N.HI/c1-10(2)13-12-7-5-4-6-11(12)8-9-14(13)3;/h4-10H,1-3H3;1H/q+1;/p-1
InChIKeyGHTLIWPIGQAUJI-UHFFFAOYSA-M
XLogP-0.21
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

2-methyl-1-propan-2-ylsulfanylisoquinolin-2-ium iodide
CID 11759724
2-but-3-ynyl-1-propan-2-ylisoquinolin-2-ium
CID 91339009
1-isoquinolin-1-yl-2-methylisoquinolin-2-ium
CID 102203995
ethane;methane;1-propan-2-ylnaphthalene
CID 160778548
1-methyl-2,3-di(propan-2-yl)pyridin-1-ium
CID 140930937
butane;1-propan-2-ylnaphthalene
CID 157253186
potassium [(1S)-1-naphthalen-1-ylethyl]azanide
CID 100993742
1-bromo-2-methylisoquinolin-2-ium;trifluoromethanesulfonate
CID 87128908
1-(2-methoxynaphthalen-1-yl)-2-methylisoquinolin-2-ium
CID 101439644
1-(2-methyl-1-naphthalen-1-ylpropyl)naphthalene
CID 174755343
CID 174906138
CID 174906138
2-methyl-1-[[4-[(2-methyl-8-propan-2-ylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]-8-propan-2-ylisoquinolin-2-ium
CID 57390846

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propan-2-ylisoquinolin-2-ium iodide?
The IUPAC name of 2-methyl-1-propan-2-ylisoquinolin-2-ium iodide (CID 11151118) is 2-methyl-1-propan-2-ylisoquinolin-2-ium iodide.
What is the SMILES notation for 2-methyl-1-propan-2-ylisoquinolin-2-ium iodide?
The canonical SMILES for 2-methyl-1-propan-2-ylisoquinolin-2-ium iodide is CC(C)c1c2ccccc2cc[n+]1C.[I-].
What is the InChIKey of 2-methyl-1-propan-2-ylisoquinolin-2-ium iodide?
The InChIKey is GHTLIWPIGQAUJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16N.HI/c1-10(2)13-12-7-5-4-6-11(12)8-9-14(13)3;/h4-10H,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-methyl-1-propan-2-ylisoquinolin-2-ium iodide?
2-methyl-1-propan-2-ylisoquinolin-2-ium iodide has a molecular weight of 313.18 g/mol, XLogP of -0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propan-2-ylisoquinolin-2-ium iodide is sourced from PubChem (CID 11151118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).