[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]azanium chloride

C14H20ClNO3 — CID 85361826

IUPAC[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]azanium chloride
SMILESCC(C)CC([NH3+])C1Cc2cccc(O)c2C(=O)O1.[Cl-]
InChIInChI=1S/C14H19NO3.ClH/c1-8(2)6-10(15)12-7-9-4-3-5-11(16)13(9)14(17)18-12;/h3-5,8,10,12,16H,6-7,15H2,1-2H3;1H
InChIKeyRHERCWQMULCWPT-UHFFFAOYSA-N
MW285.77 g/mol
LogP-1.87
Rot. Bonds3

About [1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]azanium chloride

[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]azanium chloride (PubChem CID 85361826) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is [1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]azanium chloride.

Molecular Properties

Compound Name[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]azanium chloride
PubChem CID85361826
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]azanium chloride
SMILESCC(C)CC([NH3+])C1Cc2cccc(O)c2C(=O)O1.[Cl-]
InChIInChI=1S/C14H19NO3.ClH/c1-8(2)6-10(15)12-7-9-4-3-5-11(16)13(9)14(17)18-12;/h3-5,8,10,12,16H,6-7,15H2,1-2H3;1H
InChIKeyRHERCWQMULCWPT-UHFFFAOYSA-N
XLogP-1.87
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 5-1.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S,4S)-4-amino-2,3-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]hexanediamide
CID 25223631
(3S)-8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 10921069
(3R,4S)-5-acetamido-3,4-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]pentanamide
CID 163107343
4-acetamido-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]hexanediamide
CID 162892929
(2S)-2-hydroxy-2-[(1S,5R,6S,8S)-8-hydroxy-1,8-dimethyl-3-oxo-7-oxa-2,9-diazabicyclo[3.3.1]nonan-6-yl]-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide
CID 101439757
(2S)-2-[(2S,3S)-3-acetamido-5-oxooxolan-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide
CID 162889952
(2S)-2-[(2S,3S,5S,6S)-3-(2-amino-2-oxoethyl)-6-hydroxy-5,6-dimethylmorpholin-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide
CID 24905928
(2R)-2-(7,8-dihydroxy-1-oxo-3,4-dihydroisochromen-3-yl)propanoic acid
CID 166624717
(5S)-3-amino-4,5-dihydroxy-6-[[(1S)-1-(8-methoxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]amino]-6-oxohexanoic acid
CID 163090313
(3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one
CID 122380353
(3S)-8-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-3,4-dihydroisochromen-1-one
CID 10493415
(3S)-3-[(1S)-1-azido-3-methylbutyl]-8-phenylmethoxy-3,4-dihydroisochromen-1-one
CID 102070373

Frequently Asked Questions

What is the IUPAC name of [1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]azanium chloride?
The IUPAC name of [1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]azanium chloride (CID 85361826) is [1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]azanium chloride.
What is the SMILES notation for [1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]azanium chloride?
The canonical SMILES for [1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]azanium chloride is CC(C)CC([NH3+])C1Cc2cccc(O)c2C(=O)O1.[Cl-].
What is the InChIKey of [1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]azanium chloride?
The InChIKey is RHERCWQMULCWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.ClH/c1-8(2)6-10(15)12-7-9-4-3-5-11(16)13(9)14(17)18-12;/h3-5,8,10,12,16H,6-7,15H2,1-2H3;1H.
What are the key properties of [1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]azanium chloride?
[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]azanium chloride has a molecular weight of 285.77 g/mol, XLogP of -1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]azanium chloride is sourced from PubChem (CID 85361826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).