bis(2-hydroxyethyl)-[(1-oxophenalen-2-yl)methyl]azanium

C18H20NO3+ — CID 140633638

IUPACbis(2-hydroxyethyl)-[(1-oxophenalen-2-yl)methyl]azanium
SMILESO=C1C(C[NH+](CCO)CCO)=Cc2cccc3cccc1c23
InChIInChI=1S/C18H19NO3/c20-9-7-19(8-10-21)12-15-11-14-5-1-3-13-4-2-6-16(17(13)14)18(15)22/h1-6,11,20-21H,7-10,12H2/p+1
InChIKeyUHLDQAFGSKLHCA-UHFFFAOYSA-O
MW298.36 g/mol
LogP0.29
Rot. Bonds6

About bis(2-hydroxyethyl)-[(1-oxophenalen-2-yl)methyl]azanium

bis(2-hydroxyethyl)-[(1-oxophenalen-2-yl)methyl]azanium (PubChem CID 140633638) has the molecular formula C18H20NO3+ and a molecular weight of 298.36 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-[(1-oxophenalen-2-yl)methyl]azanium.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-[(1-oxophenalen-2-yl)methyl]azanium
PubChem CID140633638
Molecular FormulaC18H20NO3+
Molecular Weight298.36 g/mol
Exact Mass298.14
IUPAC Namebis(2-hydroxyethyl)-[(1-oxophenalen-2-yl)methyl]azanium
SMILESO=C1C(C[NH+](CCO)CCO)=Cc2cccc3cccc1c23
InChIInChI=1S/C18H19NO3/c20-9-7-19(8-10-21)12-15-11-14-5-1-3-13-4-2-6-16(17(13)14)18(15)22/h1-6,11,20-21H,7-10,12H2/p+1
InChIKeyUHLDQAFGSKLHCA-UHFFFAOYSA-O
XLogP0.29
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(hydroxymethyl)phenoxy]methyl]phenalen-1-one
CID 142428167
2-aminophenalen-1-one
CID 13013288
chloromethane;2-[[4-(hydroxymethyl)pyridin-1-ium-1-yl]methyl]phenalen-1-one
CID 142428100
2-[2-[bis(2-aminoethyl)amino]ethyl]phenalen-1-one
CID 146497622
2-methylphenalen-1-one
CID 15695099
2-(pent-4-enoxymethyl)phenalen-1-one
CID 142428102
2-(piperazine-1,4-diium-1-ylmethyl)phenalen-1-one
CID 140633643
methyl-[(1-oxophenalen-2-yl)methyl]-dipropylazanium chloride
CID 169427324
diethoxy-[ethoxy-[(1-oxophenalen-2-yl)methoxy]methyl]sulfanium
CID 142428092
2-hydroxyethyl acenaphthylene-1-carboxylate
CID 59547499
benzo[a]phenalen-7-one;2-[bis(2-hydroxyethyl)amino]ethanol
CID 70501506
dimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]-[(1-oxophenalen-2-yl)methyl]azanium;ethane
CID 142428134

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-[(1-oxophenalen-2-yl)methyl]azanium?
The IUPAC name of bis(2-hydroxyethyl)-[(1-oxophenalen-2-yl)methyl]azanium (CID 140633638) is bis(2-hydroxyethyl)-[(1-oxophenalen-2-yl)methyl]azanium.
What is the SMILES notation for bis(2-hydroxyethyl)-[(1-oxophenalen-2-yl)methyl]azanium?
The canonical SMILES for bis(2-hydroxyethyl)-[(1-oxophenalen-2-yl)methyl]azanium is O=C1C(C[NH+](CCO)CCO)=Cc2cccc3cccc1c23.
What is the InChIKey of bis(2-hydroxyethyl)-[(1-oxophenalen-2-yl)methyl]azanium?
The InChIKey is UHLDQAFGSKLHCA-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19NO3/c20-9-7-19(8-10-21)12-15-11-14-5-1-3-13-4-2-6-16(17(13)14)18(15)22/h1-6,11,20-21H,7-10,12H2/p+1.
What are the key properties of bis(2-hydroxyethyl)-[(1-oxophenalen-2-yl)methyl]azanium?
bis(2-hydroxyethyl)-[(1-oxophenalen-2-yl)methyl]azanium has a molecular weight of 298.36 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-[(1-oxophenalen-2-yl)methyl]azanium is sourced from PubChem (CID 140633638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).