2,4-diiodo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenolate

C16H15I2NO — CID 27267159

IUPAC2,4-diiodo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenolate
SMILES[O-]c1c(I)cc(I)cc1C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C16H15I2NO/c17-14-7-13(16(20)15(18)8-14)10-19-6-5-11-3-1-2-4-12(11)9-19/h1-4,7-8,20H,5-6,9-10H2
InChIKeyUAAXHBRCMFIALM-UHFFFAOYSA-N
MW491.11 g/mol
LogP2.11
Rot. Bonds2

About 2,4-diiodo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenolate

2,4-diiodo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenolate (PubChem CID 27267159) has the molecular formula C16H15I2NO and a molecular weight of 491.11 g/mol. Its IUPAC name is 2,4-diiodo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenolate.

Molecular Properties

Compound Name2,4-diiodo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenolate
PubChem CID27267159
Molecular FormulaC16H15I2NO
Molecular Weight491.11 g/mol
Exact Mass490.92
IUPAC Name2,4-diiodo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenolate
SMILES[O-]c1c(I)cc(I)cc1C[NH+]1CCc2ccccc2C1
InChIInChI=1S/C16H15I2NO/c17-14-7-13(16(20)15(18)8-14)10-19-6-5-11-3-1-2-4-12(11)9-19/h1-4,7-8,20H,5-6,9-10H2
InChIKeyUAAXHBRCMFIALM-UHFFFAOYSA-N
XLogP2.11
TPSA27.50 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.11
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)furan-2-carboxylate
CID 42229520
2-methoxy-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenol
CID 7444846
3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)chromen-4-one
CID 7047564
2-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7439429
N,N-dimethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)aniline
CID 6939785
3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate
CID 42177125
2,2-dimethyl-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate
CID 42180902
2-[3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]acetate
CID 39119612
N-(2,5-dichlorophenyl)-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 2211142
(2R)-1-propan-2-yloxy-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-2-ol
CID 2135041
N-ethyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)benzamide
CID 7554698
5,6-dichloro-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)isoindole-1,3-dione
CID 7479861

Frequently Asked Questions

What is the IUPAC name of 2,4-diiodo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenolate?
The IUPAC name of 2,4-diiodo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenolate (CID 27267159) is 2,4-diiodo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenolate.
What is the SMILES notation for 2,4-diiodo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenolate?
The canonical SMILES for 2,4-diiodo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenolate is [O-]c1c(I)cc(I)cc1C[NH+]1CCc2ccccc2C1.
What is the InChIKey of 2,4-diiodo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenolate?
The InChIKey is UAAXHBRCMFIALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15I2NO/c17-14-7-13(16(20)15(18)8-14)10-19-6-5-11-3-1-2-4-12(11)9-19/h1-4,7-8,20H,5-6,9-10H2.
What are the key properties of 2,4-diiodo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenolate?
2,4-diiodo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenolate has a molecular weight of 491.11 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diiodo-6-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)phenolate is sourced from PubChem (CID 27267159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).