[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl]-trimethylazanium

C12H28NO6+ — CID 89337640

IUPAC[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(O)COCC(O)COCC(O)CO
InChIInChI=1S/C12H28NO6/c1-13(2,3)4-10(15)6-18-8-12(17)9-19-7-11(16)5-14/h10-12,14-17H,4-9H2,1-3H3/q+1
InChIKeyJNXRVOJTIITUPU-UHFFFAOYSA-N
MW282.36 g/mol
LogP-2.20
Rot. Bonds11

About [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl]-trimethylazanium

[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl]-trimethylazanium (PubChem CID 89337640) has the molecular formula C12H28NO6+ and a molecular weight of 282.36 g/mol. Its IUPAC name is [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl]-trimethylazanium
PubChem CID89337640
Molecular FormulaC12H28NO6+
Molecular Weight282.36 g/mol
Exact Mass282.19
IUPAC Name[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(O)COCC(O)COCC(O)CO
InChIInChI=1S/C12H28NO6/c1-13(2,3)4-10(15)6-18-8-12(17)9-19-7-11(16)5-14/h10-12,14-17H,4-9H2,1-3H3/q+1
InChIKeyJNXRVOJTIITUPU-UHFFFAOYSA-N
XLogP-2.20
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 5-2.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol
CID 87090459
3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-methylpropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 54295342
magnesium;3-(2,3-dihydroxypropoxy)propane-1,2-diol;dichloride
CID 174372262
[3-[3-[3-[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl]-dodecyl-dimethylazanium
CID 102514579
acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol
CID 161329261
2-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]propane-1,3-diol
CID 134863020
3-(2,3-dihydroxypropoxymethoxy)propane-1,2-diol
CID 59854090
3-(2,3-dihydroxypropoxy)propane-1,2-diol;formic acid
CID 174848514
3-(2-amino-2-hydroxyethoxy)propane-1,2-diol
CID 87602858
3-[3-[3-[2-[2,3-bis[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]propoxy]-3-[1-(2,3-dihydroxypropoxy)-3-[1-(2,3-dihydroxypropoxy)-3-[3-(2,3-dihydroxypropoxy)-2-[3-(2,3-dihydroxypropoxy)-2-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]propoxy]propoxy]propan-2-yl]oxypropan-2-yl]oxypropoxy]-2-(2,3-dihydroxypropoxy)propoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 58807552
3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propane-1,2-diol
CID 54120900
[2-hydroxy-3-[10-[2-hydroxy-3-(trimethylazaniumyl)propoxy]decoxy]propyl]-trimethylazanium dichloride
CID 71623864

Frequently Asked Questions

What is the IUPAC name of [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl]-trimethylazanium?
The IUPAC name of [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl]-trimethylazanium (CID 89337640) is [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl]-trimethylazanium.
What is the SMILES notation for [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl]-trimethylazanium?
The canonical SMILES for [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl]-trimethylazanium is C[N+](C)(C)CC(O)COCC(O)COCC(O)CO.
What is the InChIKey of [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl]-trimethylazanium?
The InChIKey is JNXRVOJTIITUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28NO6/c1-13(2,3)4-10(15)6-18-8-12(17)9-19-7-11(16)5-14/h10-12,14-17H,4-9H2,1-3H3/q+1.
What are the key properties of [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl]-trimethylazanium?
[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl]-trimethylazanium has a molecular weight of 282.36 g/mol, XLogP of -2.20, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 89337640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).