2-benzyl-2-propan-2-yl-1,3-dihydroisoindol-2-ium-5,6-diol

C18H22NO2+ — CID 22166041

IUPAC2-benzyl-2-propan-2-yl-1,3-dihydroisoindol-2-ium-5,6-diol
SMILESCC(C)[N+]1(Cc2ccccc2)Cc2cc(O)c(O)cc2C1
InChIInChI=1S/C18H21NO2/c1-13(2)19(10-14-6-4-3-5-7-14)11-15-8-17(20)18(21)9-16(15)12-19/h3-9,13H,10-12H2,1-2H3,(H-,20,21)/p+1
InChIKeyDZRUBWTXDWVBDE-UHFFFAOYSA-O
MW284.38 g/mol
LogP3.54
Rot. Bonds3

About 2-benzyl-2-propan-2-yl-1,3-dihydroisoindol-2-ium-5,6-diol

2-benzyl-2-propan-2-yl-1,3-dihydroisoindol-2-ium-5,6-diol (PubChem CID 22166041) has the molecular formula C18H22NO2+ and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-benzyl-2-propan-2-yl-1,3-dihydroisoindol-2-ium-5,6-diol.

Molecular Properties

Compound Name2-benzyl-2-propan-2-yl-1,3-dihydroisoindol-2-ium-5,6-diol
PubChem CID22166041
Molecular FormulaC18H22NO2+
Molecular Weight284.38 g/mol
Exact Mass284.16
IUPAC Name2-benzyl-2-propan-2-yl-1,3-dihydroisoindol-2-ium-5,6-diol
SMILESCC(C)[N+]1(Cc2ccccc2)Cc2cc(O)c(O)cc2C1
InChIInChI=1S/C18H21NO2/c1-13(2)19(10-14-6-4-3-5-7-14)11-15-8-17(20)18(21)9-16(15)12-19/h3-9,13H,10-12H2,1-2H3,(H-,20,21)/p+1
InChIKeyDZRUBWTXDWVBDE-UHFFFAOYSA-O
XLogP3.54
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-2-(2-phenylethyl)-1,3-dihydroisoindol-2-ium-5,6-diol
CID 22166053
2-benzyl-2-ethyl-5,6-dimethoxy-1,3-dihydroisoindol-2-ium
CID 22166083
ethane;2-methylpropylbenzene
CID 162200929
4-benzyl-5-methylbenzene-1,2-diol
CID 146645349
(1S)-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 96961625
1-benzyl-1-ethylaziridin-1-ium
CID 23618154
2-benzyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
CID 13211620
2-[1-(2-phenylethylamino)ethyl]phenol
CID 43194097
4-benzyl-3,5-bis(2-methylpropyl)phenol
CID 21430786
9-benzyl-9H-fluorene-2,3,6,7-tetrol
CID 21255420
benzene-1,2-diol;propan-2-ol
CID 144664669
4-(2-phenylethyl)-6-propan-2-ylbenzene-1,3-diol
CID 146343347

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-propan-2-yl-1,3-dihydroisoindol-2-ium-5,6-diol?
The IUPAC name of 2-benzyl-2-propan-2-yl-1,3-dihydroisoindol-2-ium-5,6-diol (CID 22166041) is 2-benzyl-2-propan-2-yl-1,3-dihydroisoindol-2-ium-5,6-diol.
What is the SMILES notation for 2-benzyl-2-propan-2-yl-1,3-dihydroisoindol-2-ium-5,6-diol?
The canonical SMILES for 2-benzyl-2-propan-2-yl-1,3-dihydroisoindol-2-ium-5,6-diol is CC(C)[N+]1(Cc2ccccc2)Cc2cc(O)c(O)cc2C1.
What is the InChIKey of 2-benzyl-2-propan-2-yl-1,3-dihydroisoindol-2-ium-5,6-diol?
The InChIKey is DZRUBWTXDWVBDE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21NO2/c1-13(2)19(10-14-6-4-3-5-7-14)11-15-8-17(20)18(21)9-16(15)12-19/h3-9,13H,10-12H2,1-2H3,(H-,20,21)/p+1.
What are the key properties of 2-benzyl-2-propan-2-yl-1,3-dihydroisoindol-2-ium-5,6-diol?
2-benzyl-2-propan-2-yl-1,3-dihydroisoindol-2-ium-5,6-diol has a molecular weight of 284.38 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-propan-2-yl-1,3-dihydroisoindol-2-ium-5,6-diol is sourced from PubChem (CID 22166041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).