hydroxy-[2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethoxy]-oxoazanium

C15H22NO4+ — CID 102009878

IUPAChydroxy-[2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethoxy]-oxoazanium
SMILESCc1cc2c(c(CO)c1CCO[N+](=O)O)CC(C)(C)C2
InChIInChI=1S/C15H22NO4/c1-10-6-11-7-15(2,3)8-13(11)14(9-17)12(10)4-5-20-16(18)19/h6,17H,4-5,7-9H2,1-3H3,(H,18,19)/q+1
InChIKeyPIYBQKVSDJAQDE-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.25
Rot. Bonds5

About hydroxy-[2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethoxy]-oxoazanium

hydroxy-[2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethoxy]-oxoazanium (PubChem CID 102009878) has the molecular formula C15H22NO4+ and a molecular weight of 280.34 g/mol. Its IUPAC name is hydroxy-[2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethoxy]-oxoazanium.

Molecular Properties

Compound Namehydroxy-[2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethoxy]-oxoazanium
PubChem CID102009878
Molecular FormulaC15H22NO4+
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Namehydroxy-[2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethoxy]-oxoazanium
SMILESCc1cc2c(c(CO)c1CCO[N+](=O)O)CC(C)(C)C2
InChIInChI=1S/C15H22NO4/c1-10-6-11-7-15(2,3)8-13(11)14(9-17)12(10)4-5-20-16(18)19/h6,17H,4-5,7-9H2,1-3H3,(H,18,19)/q+1
InChIKeyPIYBQKVSDJAQDE-UHFFFAOYSA-N
XLogP2.25
TPSA69.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,3-dihydro-1H-inden-5-yl)methanol
CID 330183
11-Hydroxydehydrobotrydienol
CID 10658336
Dehydrobotrydienol
CID 10728408
Alcyopterosins O
CID 10847307
12-Hydroxydehydrobotrydienol
CID 10610690
(2,4,6-Trimethyl-1,3-phenylene)dimethanol
CID 595604
2-(2,2,4,6-Tetramethyl-2,3-dihydro-1H-inden-5-yl)ethan-1-ol
CID 13857689
Alcyopterosin G
CID 10492931
Alcyopterosin H
CID 10516792
Alcyopterosin D
CID 10682272
Alcyopterosin B
CID 10754035
Alcyopterosin J
CID 10780043

Frequently Asked Questions

What is the IUPAC name of hydroxy-[2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethoxy]-oxoazanium?
The IUPAC name of hydroxy-[2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethoxy]-oxoazanium (CID 102009878) is hydroxy-[2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethoxy]-oxoazanium.
What is the SMILES notation for hydroxy-[2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethoxy]-oxoazanium?
The canonical SMILES for hydroxy-[2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethoxy]-oxoazanium is Cc1cc2c(c(CO)c1CCO[N+](=O)O)CC(C)(C)C2.
What is the InChIKey of hydroxy-[2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethoxy]-oxoazanium?
The InChIKey is PIYBQKVSDJAQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NO4/c1-10-6-11-7-15(2,3)8-13(11)14(9-17)12(10)4-5-20-16(18)19/h6,17H,4-5,7-9H2,1-3H3,(H,18,19)/q+1.
What are the key properties of hydroxy-[2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethoxy]-oxoazanium?
hydroxy-[2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethoxy]-oxoazanium has a molecular weight of 280.34 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[2-[4-(hydroxymethyl)-2,2,6-trimethyl-1,3-dihydroinden-5-yl]ethoxy]-oxoazanium is sourced from PubChem (CID 102009878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).