isoquinolin-2-ium-1-yl(phenyl)methanol

C16H14NO+ — CID 3685467

IUPACisoquinolin-2-ium-1-yl(phenyl)methanol
SMILESOC(c1ccccc1)c1[nH+]ccc2ccccc12
InChIInChI=1S/C16H13NO/c18-16(13-7-2-1-3-8-13)15-14-9-5-4-6-12(14)10-11-17-15/h1-11,16,18H/p+1
InChIKeyXTNQTRGVYBQXLK-UHFFFAOYSA-O
MW236.29 g/mol
LogP2.74
Rot. Bonds2

About isoquinolin-2-ium-1-yl(phenyl)methanol

isoquinolin-2-ium-1-yl(phenyl)methanol (PubChem CID 3685467) has the molecular formula C16H14NO+ and a molecular weight of 236.29 g/mol. Its IUPAC name is isoquinolin-2-ium-1-yl(phenyl)methanol.

Molecular Properties

Compound Nameisoquinolin-2-ium-1-yl(phenyl)methanol
PubChem CID3685467
Molecular FormulaC16H14NO+
Molecular Weight236.29 g/mol
Exact Mass236.11
IUPAC Nameisoquinolin-2-ium-1-yl(phenyl)methanol
SMILESOC(c1ccccc1)c1[nH+]ccc2ccccc12
InChIInChI=1S/C16H13NO/c18-16(13-7-2-1-3-8-13)15-14-9-5-4-6-12(14)10-11-17-15/h1-11,16,18H/p+1
InChIKeyXTNQTRGVYBQXLK-UHFFFAOYSA-O
XLogP2.74
TPSA34.37 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[isoquinolin-2-ium-1-yl(phenyl)methyl] 3,4,5-trimethoxybenzoate
CID 3478938
1-[2-[(R)-hydroxy(phenyl)methyl]naphthalen-1-yl]naphthalen-2-ol
CID 56925391
(1S)-2-[1-[2-[(2S)-2-hydroxy-2-phenylethoxy]naphthalen-1-yl]naphthalen-2-yl]oxy-1-phenylethanol
CID 11049683
(R)-[2-[(S)-hydroxy(phenyl)methyl]phenyl]-phenylmethanol
CID 92542463
(S)-3H-benzo[e]benzimidazol-2-yl(phenyl)methanol
CID 125482110
phenyl(pyren-4-yl)methanol
CID 10733609
(4-methoxynaphthalen-2-yl)-phenylmethanol
CID 72942487
(S)-[3-[(R)-hydroxy(phenyl)methyl]phenyl]-phenylmethanol
CID 92542470
anthracen-2-yl(phenyl)methanol
CID 15685338
(S)-(4-chlorophenyl)-naphthalen-1-ylmethanol
CID 93489560
(1R,2S)-1-naphthalen-1-yl-2-phenylpropan-1-ol
CID 11161331
(3-amino-6-ethylpyridin-1-ium-2-yl)-phenylmethanol chloride
CID 136821659

Frequently Asked Questions

What is the IUPAC name of isoquinolin-2-ium-1-yl(phenyl)methanol?
The IUPAC name of isoquinolin-2-ium-1-yl(phenyl)methanol (CID 3685467) is isoquinolin-2-ium-1-yl(phenyl)methanol.
What is the SMILES notation for isoquinolin-2-ium-1-yl(phenyl)methanol?
The canonical SMILES for isoquinolin-2-ium-1-yl(phenyl)methanol is OC(c1ccccc1)c1[nH+]ccc2ccccc12.
What is the InChIKey of isoquinolin-2-ium-1-yl(phenyl)methanol?
The InChIKey is XTNQTRGVYBQXLK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13NO/c18-16(13-7-2-1-3-8-13)15-14-9-5-4-6-12(14)10-11-17-15/h1-11,16,18H/p+1.
What are the key properties of isoquinolin-2-ium-1-yl(phenyl)methanol?
isoquinolin-2-ium-1-yl(phenyl)methanol has a molecular weight of 236.29 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-2-ium-1-yl(phenyl)methanol is sourced from PubChem (CID 3685467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).