(2S,3S)-2-(4-methoxyphenyl)-3-methyl-1,3-dihydroindolizin-4-ium-2-ol

C16H18NO2+ — CID 34883246

IUPAC(2S,3S)-2-(4-methoxyphenyl)-3-methyl-1,3-dihydroindolizin-4-ium-2-ol
SMILESCOc1ccc([C@@]2(O)Cc3cccc[n+]3[C@H]2C)cc1
InChIInChI=1S/C16H18NO2/c1-12-16(18,11-14-5-3-4-10-17(12)14)13-6-8-15(19-2)9-7-13/h3-10,12,18H,11H2,1-2H3/q+1/t12-,16+/m0/s1
InChIKeyVTWQXBUTTJWDIQ-BLLLJJGKSA-N
MW256.32 g/mol
LogP1.99
Rot. Bonds2

About (2S,3S)-2-(4-methoxyphenyl)-3-methyl-1,3-dihydroindolizin-4-ium-2-ol

(2S,3S)-2-(4-methoxyphenyl)-3-methyl-1,3-dihydroindolizin-4-ium-2-ol (PubChem CID 34883246) has the molecular formula C16H18NO2+ and a molecular weight of 256.32 g/mol. Its IUPAC name is (2S,3S)-2-(4-methoxyphenyl)-3-methyl-1,3-dihydroindolizin-4-ium-2-ol.

Molecular Properties

Compound Name(2S,3S)-2-(4-methoxyphenyl)-3-methyl-1,3-dihydroindolizin-4-ium-2-ol
PubChem CID34883246
Molecular FormulaC16H18NO2+
Molecular Weight256.32 g/mol
Exact Mass256.13
IUPAC Name(2S,3S)-2-(4-methoxyphenyl)-3-methyl-1,3-dihydroindolizin-4-ium-2-ol
SMILESCOc1ccc([C@@]2(O)Cc3cccc[n+]3[C@H]2C)cc1
InChIInChI=1S/C16H18NO2/c1-12-16(18,11-14-5-3-4-10-17(12)14)13-6-8-15(19-2)9-7-13/h3-10,12,18H,11H2,1-2H3/q+1/t12-,16+/m0/s1
InChIKeyVTWQXBUTTJWDIQ-BLLLJJGKSA-N
XLogP1.99
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-3-methyl-1,3-dihydroindolizin-4-ium-2-ol
CID 45135543
2-(4-methoxyphenyl)-1,3-dihydroinden-2-ol
CID 15112860
2-ethyl-1-(4-methoxyphenyl)cyclopropan-1-ol
CID 79332791
1-methoxy-4-[1-(4-methoxyphenyl)-2-methylidenecyclopropyl]benzene
CID 13355231
1-methoxy-4-(1,2,2-triphenylcyclopropyl)benzene
CID 12846254
9-(4-methoxyphenyl)xanthen-9-ol
CID 139147484
7-(4-methoxyphenyl)bicyclo[4.1.0]heptan-7-ol
CID 79331888
7-methoxy-7-(4-methoxyphenyl)bicyclo[2.2.1]hept-2-ene
CID 585554
1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclobutan-1-ol
CID 103564336
(2R)-1-benzyl-2-(4-methoxyphenyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-ol
CID 34637337
3-amino-1-(4-methoxyphenyl)-2,3-dihydroinden-1-ol
CID 107089666
(2R,3S,4S,5S)-2-(hydroxymethyl)-4-(4-methoxyphenyl)oxane-3,4,5-triol
CID 57314036

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(4-methoxyphenyl)-3-methyl-1,3-dihydroindolizin-4-ium-2-ol?
The IUPAC name of (2S,3S)-2-(4-methoxyphenyl)-3-methyl-1,3-dihydroindolizin-4-ium-2-ol (CID 34883246) is (2S,3S)-2-(4-methoxyphenyl)-3-methyl-1,3-dihydroindolizin-4-ium-2-ol.
What is the SMILES notation for (2S,3S)-2-(4-methoxyphenyl)-3-methyl-1,3-dihydroindolizin-4-ium-2-ol?
The canonical SMILES for (2S,3S)-2-(4-methoxyphenyl)-3-methyl-1,3-dihydroindolizin-4-ium-2-ol is COc1ccc([C@@]2(O)Cc3cccc[n+]3[C@H]2C)cc1.
What is the InChIKey of (2S,3S)-2-(4-methoxyphenyl)-3-methyl-1,3-dihydroindolizin-4-ium-2-ol?
The InChIKey is VTWQXBUTTJWDIQ-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H18NO2/c1-12-16(18,11-14-5-3-4-10-17(12)14)13-6-8-15(19-2)9-7-13/h3-10,12,18H,11H2,1-2H3/q+1/t12-,16+/m0/s1.
What are the key properties of (2S,3S)-2-(4-methoxyphenyl)-3-methyl-1,3-dihydroindolizin-4-ium-2-ol?
(2S,3S)-2-(4-methoxyphenyl)-3-methyl-1,3-dihydroindolizin-4-ium-2-ol has a molecular weight of 256.32 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(4-methoxyphenyl)-3-methyl-1,3-dihydroindolizin-4-ium-2-ol is sourced from PubChem (CID 34883246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).