(1R,2S)-1-(3,4-dihydroisoquinolin-2-ium-2-yl)-2,3-dihydro-1H-inden-2-ol

C18H18NO+ — CID 11828023

IUPAC(1R,2S)-1-(3,4-dihydroisoquinolin-2-ium-2-yl)-2,3-dihydro-1H-inden-2-ol
SMILESO[C@H]1Cc2ccccc2[C@H]1[N+]1=Cc2ccccc2CC1
InChIInChI=1S/C18H18NO/c20-17-11-14-6-3-4-8-16(14)18(17)19-10-9-13-5-1-2-7-15(13)12-19/h1-8,12,17-18,20H,9-11H2/q+1/t17-,18+/m0/s1
InChIKeyBPRIHESGTSGHDU-ZWKOTPCHSA-N
MW264.35 g/mol
LogP2.33
Rot. Bonds1

About (1R,2S)-1-(3,4-dihydroisoquinolin-2-ium-2-yl)-2,3-dihydro-1H-inden-2-ol

(1R,2S)-1-(3,4-dihydroisoquinolin-2-ium-2-yl)-2,3-dihydro-1H-inden-2-ol (PubChem CID 11828023) has the molecular formula C18H18NO+ and a molecular weight of 264.35 g/mol. Its IUPAC name is (1R,2S)-1-(3,4-dihydroisoquinolin-2-ium-2-yl)-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-(3,4-dihydroisoquinolin-2-ium-2-yl)-2,3-dihydro-1H-inden-2-ol
PubChem CID11828023
Molecular FormulaC18H18NO+
Molecular Weight264.35 g/mol
Exact Mass264.14
IUPAC Name(1R,2S)-1-(3,4-dihydroisoquinolin-2-ium-2-yl)-2,3-dihydro-1H-inden-2-ol
SMILESO[C@H]1Cc2ccccc2[C@H]1[N+]1=Cc2ccccc2CC1
InChIInChI=1S/C18H18NO/c20-17-11-14-6-3-4-8-16(14)18(17)19-10-9-13-5-1-2-7-15(13)12-19/h1-8,12,17-18,20H,9-11H2/q+1/t17-,18+/m0/s1
InChIKeyBPRIHESGTSGHDU-ZWKOTPCHSA-N
XLogP2.33
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-2,3-dihydro-1H-indene-1,2-diol
CID 68820122
(1S,2S)-2-methanidyl-2,3-dihydro-1H-inden-1-ol;nickel
CID 177486756
CID 87918176
CID 87918176
(1S)-1-methyl-2,3-dihydro-1H-inden-2-ol
CID 89059414
(1S,2S)-1-(3-anthracen-9-yl-4,5-dihydroimidazol-1-ium-1-yl)-2,3-dihydro-1H-inden-2-ol hexafluorophosphate
CID 53380955
(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-ol;hydrochloride
CID 122360167
2-[3-(3,4-dihydroisoquinolin-2-ium-2-yl)propyl]-3,4-dihydroisoquinolin-2-ium
CID 129295295
2-(3,4-dihydroisoquinolin-2-ium-2-yl)ethanamine
CID 129285200
(1R,2R)-1-(sulfanylamino)-2,3-dihydro-1H-inden-2-ol
CID 146535071
6,8-dioxa-14-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,13,17,19,21-heptaene
CID 168786380
(1R,2S)-1-(dibromomethyl)-2,3-dihydro-1H-inden-2-ol
CID 125478754
(1S,2S)-1-ethyl-2,3-dihydro-1H-inden-2-ol
CID 130811012

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(3,4-dihydroisoquinolin-2-ium-2-yl)-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1R,2S)-1-(3,4-dihydroisoquinolin-2-ium-2-yl)-2,3-dihydro-1H-inden-2-ol (CID 11828023) is (1R,2S)-1-(3,4-dihydroisoquinolin-2-ium-2-yl)-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1R,2S)-1-(3,4-dihydroisoquinolin-2-ium-2-yl)-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1R,2S)-1-(3,4-dihydroisoquinolin-2-ium-2-yl)-2,3-dihydro-1H-inden-2-ol is O[C@H]1Cc2ccccc2[C@H]1[N+]1=Cc2ccccc2CC1.
What is the InChIKey of (1R,2S)-1-(3,4-dihydroisoquinolin-2-ium-2-yl)-2,3-dihydro-1H-inden-2-ol?
The InChIKey is BPRIHESGTSGHDU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H18NO/c20-17-11-14-6-3-4-8-16(14)18(17)19-10-9-13-5-1-2-7-15(13)12-19/h1-8,12,17-18,20H,9-11H2/q+1/t17-,18+/m0/s1.
What are the key properties of (1R,2S)-1-(3,4-dihydroisoquinolin-2-ium-2-yl)-2,3-dihydro-1H-inden-2-ol?
(1R,2S)-1-(3,4-dihydroisoquinolin-2-ium-2-yl)-2,3-dihydro-1H-inden-2-ol has a molecular weight of 264.35 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(3,4-dihydroisoquinolin-2-ium-2-yl)-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 11828023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).