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

C19H31ClN2O — CID 24758613

IUPAC2,4-dimethyl-9-(3-phenylpropyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride
SMILESCC1C[N+]2(CCN(CCCc3ccccc3)CC2)CC(C)O1.[Cl-]
InChIInChI=1S/C19H31N2O.ClH/c1-17-15-21(16-18(2)22-17)13-11-20(12-14-21)10-6-9-19-7-4-3-5-8-19;/h3-5,7-8,17-18H,6,9-16H2,1-2H3;1H/q+1;/p-1
InChIKeyPJBJPQPOCNXONY-UHFFFAOYSA-M
MW338.92 g/mol
LogP-0.44
Rot. Bonds4

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

2,4-dimethyl-9-(3-phenylpropyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride (PubChem CID 24758613) has the molecular formula C19H31ClN2O and a molecular weight of 338.92 g/mol. Its IUPAC name is 2,4-dimethyl-9-(3-phenylpropyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride.

Molecular Properties

Compound Name2,4-dimethyl-9-(3-phenylpropyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride
PubChem CID24758613
Molecular FormulaC19H31ClN2O
Molecular Weight338.92 g/mol
Exact Mass338.21
IUPAC Name2,4-dimethyl-9-(3-phenylpropyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride
SMILESCC1C[N+]2(CCN(CCCc3ccccc3)CC2)CC(C)O1.[Cl-]
InChIInChI=1S/C19H31N2O.ClH/c1-17-15-21(16-18(2)22-17)13-11-20(12-14-21)10-6-9-19-7-4-3-5-8-19;/h3-5,7-8,17-18H,6,9-16H2,1-2H3;1H/q+1;/p-1
InChIKeyPJBJPQPOCNXONY-UHFFFAOYSA-M
XLogP-0.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.92
LogP ≤ 5-0.44
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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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-9-(3-phenylpropyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride?
The IUPAC name of 2,4-dimethyl-9-(3-phenylpropyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride (CID 24758613) is 2,4-dimethyl-9-(3-phenylpropyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride.
What is the SMILES notation for 2,4-dimethyl-9-(3-phenylpropyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride?
The canonical SMILES for 2,4-dimethyl-9-(3-phenylpropyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride is CC1C[N+]2(CCN(CCCc3ccccc3)CC2)CC(C)O1.[Cl-].
What is the InChIKey of 2,4-dimethyl-9-(3-phenylpropyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride?
The InChIKey is PJBJPQPOCNXONY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H31N2O.ClH/c1-17-15-21(16-18(2)22-17)13-11-20(12-14-21)10-6-9-19-7-4-3-5-8-19;/h3-5,7-8,17-18H,6,9-16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2,4-dimethyl-9-(3-phenylpropyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride?
2,4-dimethyl-9-(3-phenylpropyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride has a molecular weight of 338.92 g/mol, XLogP of -0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-9-(3-phenylpropyl)-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride is sourced from PubChem (CID 24758613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).