9,9-dimethyl-3-phenyl-1-oxa-2-aza-9-azoniaspiro[4.5]dec-2-ene iodide

C15H21IN2O — CID 56649608

IUPAC9,9-dimethyl-3-phenyl-1-oxa-2-aza-9-azoniaspiro[4.5]dec-2-ene iodide
SMILESC[N+]1(C)CCCC2(CC(c3ccccc3)=NO2)C1.[I-]
InChIInChI=1S/C15H21N2O.HI/c1-17(2)10-6-9-15(12-17)11-14(16-18-15)13-7-4-3-5-8-13;/h3-5,7-8H,6,9-12H2,1-2H3;1H/q+1;/p-1
InChIKeyPQUGQSUMHSDWPO-UHFFFAOYSA-M
MW372.25 g/mol
LogP-0.58
Rot. Bonds1

About 9,9-dimethyl-3-phenyl-1-oxa-2-aza-9-azoniaspiro[4.5]dec-2-ene iodide

9,9-dimethyl-3-phenyl-1-oxa-2-aza-9-azoniaspiro[4.5]dec-2-ene iodide (PubChem CID 56649608) has the molecular formula C15H21IN2O and a molecular weight of 372.25 g/mol. Its IUPAC name is 9,9-dimethyl-3-phenyl-1-oxa-2-aza-9-azoniaspiro[4.5]dec-2-ene iodide.

Molecular Properties

Compound Name9,9-dimethyl-3-phenyl-1-oxa-2-aza-9-azoniaspiro[4.5]dec-2-ene iodide
PubChem CID56649608
Molecular FormulaC15H21IN2O
Molecular Weight372.25 g/mol
Exact Mass372.07
IUPAC Name9,9-dimethyl-3-phenyl-1-oxa-2-aza-9-azoniaspiro[4.5]dec-2-ene iodide
SMILESC[N+]1(C)CCCC2(CC(c3ccccc3)=NO2)C1.[I-]
InChIInChI=1S/C15H21N2O.HI/c1-17(2)10-6-9-15(12-17)11-14(16-18-15)13-7-4-3-5-8-13;/h3-5,7-8H,6,9-12H2,1-2H3;1H/q+1;/p-1
InChIKeyPQUGQSUMHSDWPO-UHFFFAOYSA-M
XLogP-0.58
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-3-phenyl-1-oxa-2-aza-9-azoniaspiro[4.5]dec-2-ene iodide?
The IUPAC name of 9,9-dimethyl-3-phenyl-1-oxa-2-aza-9-azoniaspiro[4.5]dec-2-ene iodide (CID 56649608) is 9,9-dimethyl-3-phenyl-1-oxa-2-aza-9-azoniaspiro[4.5]dec-2-ene iodide.
What is the SMILES notation for 9,9-dimethyl-3-phenyl-1-oxa-2-aza-9-azoniaspiro[4.5]dec-2-ene iodide?
The canonical SMILES for 9,9-dimethyl-3-phenyl-1-oxa-2-aza-9-azoniaspiro[4.5]dec-2-ene iodide is C[N+]1(C)CCCC2(CC(c3ccccc3)=NO2)C1.[I-].
What is the InChIKey of 9,9-dimethyl-3-phenyl-1-oxa-2-aza-9-azoniaspiro[4.5]dec-2-ene iodide?
The InChIKey is PQUGQSUMHSDWPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H21N2O.HI/c1-17(2)10-6-9-15(12-17)11-14(16-18-15)13-7-4-3-5-8-13;/h3-5,7-8H,6,9-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 9,9-dimethyl-3-phenyl-1-oxa-2-aza-9-azoniaspiro[4.5]dec-2-ene iodide?
9,9-dimethyl-3-phenyl-1-oxa-2-aza-9-azoniaspiro[4.5]dec-2-ene iodide has a molecular weight of 372.25 g/mol, XLogP of -0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-3-phenyl-1-oxa-2-aza-9-azoniaspiro[4.5]dec-2-ene iodide is sourced from PubChem (CID 56649608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).