2,4-dimethyl-9-(2-phenylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride

C18H29ClN2O — CID 23643977

IUPAC2,4-dimethyl-9-(2-phenylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride
SMILESCC1C[N+]2(CCN(CCc3ccccc3)CC2)CC(C)O1.[Cl-]
InChIInChI=1S/C18H29N2O.ClH/c1-16-14-20(15-17(2)21-16)12-10-19(11-13-20)9-8-18-6-4-3-5-7-18;/h3-7,16-17H,8-15H2,1-2H3;1H/q+1;/p-1
InChIKeyNUHHRKQXRNBHCA-UHFFFAOYSA-M
MW324.90 g/mol
LogP-0.83
Rot. Bonds3

About 2,4-dimethyl-9-(2-phenylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride

2,4-dimethyl-9-(2-phenylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride (PubChem CID 23643977) has the molecular formula C18H29ClN2O and a molecular weight of 324.90 g/mol. Its IUPAC name is 2,4-dimethyl-9-(2-phenylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride.

Molecular Properties

Compound Name2,4-dimethyl-9-(2-phenylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride
PubChem CID23643977
Molecular FormulaC18H29ClN2O
Molecular Weight324.90 g/mol
Exact Mass324.20
IUPAC Name2,4-dimethyl-9-(2-phenylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride
SMILESCC1C[N+]2(CCN(CCc3ccccc3)CC2)CC(C)O1.[Cl-]
InChIInChI=1S/C18H29N2O.ClH/c1-16-14-20(15-17(2)21-16)12-10-19(11-13-20)9-8-18-6-4-3-5-7-18;/h3-7,16-17H,8-15H2,1-2H3;1H/q+1;/p-1
InChIKeyNUHHRKQXRNBHCA-UHFFFAOYSA-M
XLogP-0.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 200844

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-9-(2-phenylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride?
The IUPAC name of 2,4-dimethyl-9-(2-phenylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride (CID 23643977) is 2,4-dimethyl-9-(2-phenylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride.
What is the SMILES notation for 2,4-dimethyl-9-(2-phenylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride?
The canonical SMILES for 2,4-dimethyl-9-(2-phenylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride is CC1C[N+]2(CCN(CCc3ccccc3)CC2)CC(C)O1.[Cl-].
What is the InChIKey of 2,4-dimethyl-9-(2-phenylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride?
The InChIKey is NUHHRKQXRNBHCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H29N2O.ClH/c1-16-14-20(15-17(2)21-16)12-10-19(11-13-20)9-8-18-6-4-3-5-7-18;/h3-7,16-17H,8-15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2,4-dimethyl-9-(2-phenylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride?
2,4-dimethyl-9-(2-phenylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride has a molecular weight of 324.90 g/mol, XLogP of -0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-9-(2-phenylethyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride is sourced from PubChem (CID 23643977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).