2-azaniumylethyl-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]azanium

C17H36N2O2+2 — CID 2056579

IUPAC2-azaniumylethyl-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]azanium
SMILES[NH3+]CC[NH2+]C[C@@H]1COC2(CCCCCCCCCCC2)O1
InChIInChI=1S/C17H34N2O2/c18-12-13-19-14-16-15-20-17(21-16)10-8-6-4-2-1-3-5-7-9-11-17/h16,19H,1-15,18H2/p+2/t16-/m1/s1
InChIKeyLYESBOJVXBJVBZ-MRXNPFEDSA-P
MW300.49 g/mol
LogP1.21
Rot. Bonds4

About 2-azaniumylethyl-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]azanium

2-azaniumylethyl-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]azanium (PubChem CID 2056579) has the molecular formula C17H36N2O2+2 and a molecular weight of 300.49 g/mol. Its IUPAC name is 2-azaniumylethyl-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]azanium.

Molecular Properties

Compound Name2-azaniumylethyl-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]azanium
PubChem CID2056579
Molecular FormulaC17H36N2O2+2
Molecular Weight300.49 g/mol
Exact Mass300.28
IUPAC Name2-azaniumylethyl-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]azanium
SMILES[NH3+]CC[NH2+]C[C@@H]1COC2(CCCCCCCCCCC2)O1
InChIInChI=1S/C17H34N2O2/c18-12-13-19-14-16-15-20-17(21-16)10-8-6-4-2-1-3-5-7-9-11-17/h16,19H,1-15,18H2/p+2/t16-/m1/s1
InChIKeyLYESBOJVXBJVBZ-MRXNPFEDSA-P
XLogP1.21
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl-(2-methylpropyl)azanium
CID 7123687
(3S)-3-ethyl-1,4-dioxaspiro[4.5]decane
CID 129156956
3-ethyl-1,4-dioxaspiro[4.4]nonane
CID 20802298
3-propyl-1,4-dioxaspiro[4.4]nonane
CID 14592507
1-[[(3S)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]piperidin-1-ium
CID 7123569
(3S)-3-(3-bromopropyl)-1,4-dioxaspiro[4.5]decane
CID 11817886
1-(1,4-dioxaspiro[4.11]hexadecan-3-ylmethyl)piperidine
CID 2832845
1,4-dioxaspiro[4.5]decan-3-ylmethyl methanesulfonate
CID 22601517
2-(1,4-dioxaspiro[4.4]nonan-3-yl)acetonitrile
CID 55270226
1,4-dioxaspiro[4.5]decan-3-ylmethyl-diethyl-methylazanium
CID 3282312
2-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]guanidine
CID 45356255
1-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-methylpiperidin-1-ium iodide
CID 44660006

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethyl-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]azanium?
The IUPAC name of 2-azaniumylethyl-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]azanium (CID 2056579) is 2-azaniumylethyl-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]azanium.
What is the SMILES notation for 2-azaniumylethyl-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]azanium?
The canonical SMILES for 2-azaniumylethyl-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]azanium is [NH3+]CC[NH2+]C[C@@H]1COC2(CCCCCCCCCCC2)O1.
What is the InChIKey of 2-azaniumylethyl-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]azanium?
The InChIKey is LYESBOJVXBJVBZ-MRXNPFEDSA-P. The full InChI is InChI=1S/C17H34N2O2/c18-12-13-19-14-16-15-20-17(21-16)10-8-6-4-2-1-3-5-7-9-11-17/h16,19H,1-15,18H2/p+2/t16-/m1/s1.
What are the key properties of 2-azaniumylethyl-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]azanium?
2-azaniumylethyl-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]azanium has a molecular weight of 300.49 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethyl-[[(3R)-1,4-dioxaspiro[4.11]hexadecan-3-yl]methyl]azanium is sourced from PubChem (CID 2056579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).