3-hydroxypropyl-[[2-[[3-hydroxypropyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium

C18H34N2O2+2 — CID 12034190

IUPAC3-hydroxypropyl-[[2-[[3-hydroxypropyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium
SMILESC[N+](C)(CCCO)Cc1ccccc1C[N+](C)(C)CCCO
InChIInChI=1S/C18H34N2O2/c1-19(2,11-7-13-21)15-17-9-5-6-10-18(17)16-20(3,4)12-8-14-22/h5-6,9-10,21-22H,7-8,11-16H2,1-4H3/q+2
InChIKeyFEFOUEPIERPROI-UHFFFAOYSA-N
MW310.48 g/mol
LogP1.60
Rot. Bonds10

About 3-hydroxypropyl-[[2-[[3-hydroxypropyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium

3-hydroxypropyl-[[2-[[3-hydroxypropyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium (PubChem CID 12034190) has the molecular formula C18H34N2O2+2 and a molecular weight of 310.48 g/mol. Its IUPAC name is 3-hydroxypropyl-[[2-[[3-hydroxypropyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium.

Molecular Properties

Compound Name3-hydroxypropyl-[[2-[[3-hydroxypropyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium
PubChem CID12034190
Molecular FormulaC18H34N2O2+2
Molecular Weight310.48 g/mol
Exact Mass310.26
IUPAC Name3-hydroxypropyl-[[2-[[3-hydroxypropyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium
SMILESC[N+](C)(CCCO)Cc1ccccc1C[N+](C)(C)CCCO
InChIInChI=1S/C18H34N2O2/c1-19(2,11-7-13-21)15-17-9-5-6-10-18(17)16-20(3,4)12-8-14-22/h5-6,9-10,21-22H,7-8,11-16H2,1-4H3/q+2
InChIKeyFEFOUEPIERPROI-UHFFFAOYSA-N
XLogP1.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl-[[2-[[3-hydroxypropyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium?
The IUPAC name of 3-hydroxypropyl-[[2-[[3-hydroxypropyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium (CID 12034190) is 3-hydroxypropyl-[[2-[[3-hydroxypropyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium.
What is the SMILES notation for 3-hydroxypropyl-[[2-[[3-hydroxypropyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium?
The canonical SMILES for 3-hydroxypropyl-[[2-[[3-hydroxypropyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium is C[N+](C)(CCCO)Cc1ccccc1C[N+](C)(C)CCCO.
What is the InChIKey of 3-hydroxypropyl-[[2-[[3-hydroxypropyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium?
The InChIKey is FEFOUEPIERPROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O2/c1-19(2,11-7-13-21)15-17-9-5-6-10-18(17)16-20(3,4)12-8-14-22/h5-6,9-10,21-22H,7-8,11-16H2,1-4H3/q+2.
What are the key properties of 3-hydroxypropyl-[[2-[[3-hydroxypropyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium?
3-hydroxypropyl-[[2-[[3-hydroxypropyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium has a molecular weight of 310.48 g/mol, XLogP of 1.60, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl-[[2-[[3-hydroxypropyl(dimethyl)azaniumyl]methyl]phenyl]methyl]-dimethylazanium is sourced from PubChem (CID 12034190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).