2-(1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl-(2-hydroxyethyl)-dimethylazanium

C14H29N2O3+ — CID 123915113

IUPAC2-(1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl-(2-hydroxyethyl)-dimethylazanium
SMILESC[N+](C)(CCO)CCN1C(O)C2CCCCC2C1O
InChIInChI=1S/C14H29N2O3/c1-16(2,9-10-17)8-7-15-13(18)11-5-3-4-6-12(11)14(15)19/h11-14,17-19H,3-10H2,1-2H3/q+1
InChIKeyGRAPYXVOMMTPRU-UHFFFAOYSA-N
MW273.40 g/mol
LogP-0.19
Rot. Bonds5

About 2-(1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl-(2-hydroxyethyl)-dimethylazanium

2-(1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl-(2-hydroxyethyl)-dimethylazanium (PubChem CID 123915113) has the molecular formula C14H29N2O3+ and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-(1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl-(2-hydroxyethyl)-dimethylazanium.

Molecular Properties

Compound Name2-(1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl-(2-hydroxyethyl)-dimethylazanium
PubChem CID123915113
Molecular FormulaC14H29N2O3+
Molecular Weight273.40 g/mol
Exact Mass273.22
IUPAC Name2-(1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl-(2-hydroxyethyl)-dimethylazanium
SMILESC[N+](C)(CCO)CCN1C(O)C2CCCCC2C1O
InChIInChI=1S/C14H29N2O3/c1-16(2,9-10-17)8-7-15-13(18)11-5-3-4-6-12(11)14(15)19/h11-14,17-19H,3-10H2,1-2H3/q+1
InChIKeyGRAPYXVOMMTPRU-UHFFFAOYSA-N
XLogP-0.19
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[7a-(Hydroxymethyl)-2-methyl-1,3,4,5,6,7-hexahydroisoindol-3a-yl]methanol
CID 60006987
2-Methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1,3-diol
CID 89722301
2-Ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-ol
CID 144483613
2-Ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1,3-diol
CID 163687086
[(1R,3aR,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]methanol
CID 11991875
2-(3a-(hydroxymethyl)octahydro-2H-isoindol-2-yl)ethan-1-ol
CID 121204279
2-(3a-(methoxymethyl)octahydro-2H-isoindol-2-yl)ethan-1-ol
CID 121204301
2-[(3aS,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol
CID 129496545
2-[(3aS,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol
CID 129496546
2-[(3aR,7aS)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol
CID 129496547
2-[(3aR,7aR)-7a-(hydroxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol
CID 129496548
2-[(3aS,7aS)-7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-yl]ethanol
CID 129503227

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl-(2-hydroxyethyl)-dimethylazanium?
The IUPAC name of 2-(1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl-(2-hydroxyethyl)-dimethylazanium (CID 123915113) is 2-(1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl-(2-hydroxyethyl)-dimethylazanium.
What is the SMILES notation for 2-(1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl-(2-hydroxyethyl)-dimethylazanium?
The canonical SMILES for 2-(1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl-(2-hydroxyethyl)-dimethylazanium is C[N+](C)(CCO)CCN1C(O)C2CCCCC2C1O.
What is the InChIKey of 2-(1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl-(2-hydroxyethyl)-dimethylazanium?
The InChIKey is GRAPYXVOMMTPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N2O3/c1-16(2,9-10-17)8-7-15-13(18)11-5-3-4-6-12(11)14(15)19/h11-14,17-19H,3-10H2,1-2H3/q+1.
What are the key properties of 2-(1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl-(2-hydroxyethyl)-dimethylazanium?
2-(1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl-(2-hydroxyethyl)-dimethylazanium has a molecular weight of 273.40 g/mol, XLogP of -0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)ethyl-(2-hydroxyethyl)-dimethylazanium is sourced from PubChem (CID 123915113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).