2-(3,3-dimethyl-9-aza-3,6-diazoniaspiro[5.5]undecan-9-yl)ethanol

C12H27N3O+2 — CID 170732630

IUPAC2-(3,3-dimethyl-9-aza-3,6-diazoniaspiro[5.5]undecan-9-yl)ethanol
SMILESC[N+]1(C)CC[N+]2(CCN(CCO)CC2)CC1
InChIInChI=1S/C12H27N3O/c1-14(2)8-10-15(11-9-14)6-3-13(4-7-15)5-12-16/h16H,3-12H2,1-2H3/q+2
InChIKeyGQXFSOUJORFLER-UHFFFAOYSA-N
MW229.37 g/mol
LogP-0.80
Rot. Bonds2

About 2-(3,3-dimethyl-9-aza-3,6-diazoniaspiro[5.5]undecan-9-yl)ethanol

2-(3,3-dimethyl-9-aza-3,6-diazoniaspiro[5.5]undecan-9-yl)ethanol (PubChem CID 170732630) has the molecular formula C12H27N3O+2 and a molecular weight of 229.37 g/mol. Its IUPAC name is 2-(3,3-dimethyl-9-aza-3,6-diazoniaspiro[5.5]undecan-9-yl)ethanol.

Molecular Properties

Compound Name2-(3,3-dimethyl-9-aza-3,6-diazoniaspiro[5.5]undecan-9-yl)ethanol
PubChem CID170732630
Molecular FormulaC12H27N3O+2
Molecular Weight229.37 g/mol
Exact Mass229.21
IUPAC Name2-(3,3-dimethyl-9-aza-3,6-diazoniaspiro[5.5]undecan-9-yl)ethanol
SMILESC[N+]1(C)CC[N+]2(CCN(CCO)CC2)CC1
InChIInChI=1S/C12H27N3O/c1-14(2)8-10-15(11-9-14)6-3-13(4-7-15)5-12-16/h16H,3-12H2,1-2H3/q+2
InChIKeyGQXFSOUJORFLER-UHFFFAOYSA-N
XLogP-0.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[4,7-bis(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethyl]-7-(2-hydroxyethyl)-1,4,7-triazonan-1-yl]ethanol
CID 18512424
1,1-dimethyl-4-propylpiperazin-1-ium chloride
CID 139730617
4-[6-(4,4-dimethylpiperazin-4-ium-1-yl)hexyl]-1,1-dimethylpiperazin-1-ium diiodide
CID 3065014
ethane;2-(4-methylpiperazin-1-yl)ethanol;vanadium
CID 176984837
4-(2-chloroethyl)-1,1-dimethylpiperazin-1-ium chloride
CID 84819689
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol;[4-(hydroxymethyl)piperazin-1-yl]methanol
CID 69172076
2-(4,4-dimethylpiperazin-4-ium-1-yl)-N,N-dimethylethanamine
CID 139156598
propan-1-ol;2-pyrrolidin-1-ylethanol
CID 174908040
methoxymethane;2-pyrrolidin-1-ylethanol
CID 142059876
2-(4-ethylpiperazin-1-yl)ethanol;methane
CID 162265705
bis(2-piperidin-1-ylethanol);dihydroiodide
CID 175097300
fluoro hypofluorite;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanol
CID 70545422

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-9-aza-3,6-diazoniaspiro[5.5]undecan-9-yl)ethanol?
The IUPAC name of 2-(3,3-dimethyl-9-aza-3,6-diazoniaspiro[5.5]undecan-9-yl)ethanol (CID 170732630) is 2-(3,3-dimethyl-9-aza-3,6-diazoniaspiro[5.5]undecan-9-yl)ethanol.
What is the SMILES notation for 2-(3,3-dimethyl-9-aza-3,6-diazoniaspiro[5.5]undecan-9-yl)ethanol?
The canonical SMILES for 2-(3,3-dimethyl-9-aza-3,6-diazoniaspiro[5.5]undecan-9-yl)ethanol is C[N+]1(C)CC[N+]2(CCN(CCO)CC2)CC1.
What is the InChIKey of 2-(3,3-dimethyl-9-aza-3,6-diazoniaspiro[5.5]undecan-9-yl)ethanol?
The InChIKey is GQXFSOUJORFLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-14(2)8-10-15(11-9-14)6-3-13(4-7-15)5-12-16/h16H,3-12H2,1-2H3/q+2.
What are the key properties of 2-(3,3-dimethyl-9-aza-3,6-diazoniaspiro[5.5]undecan-9-yl)ethanol?
2-(3,3-dimethyl-9-aza-3,6-diazoniaspiro[5.5]undecan-9-yl)ethanol has a molecular weight of 229.37 g/mol, XLogP of -0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-9-aza-3,6-diazoniaspiro[5.5]undecan-9-yl)ethanol is sourced from PubChem (CID 170732630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).