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

C18H28ClN3O3 — CID 24758382

IUPAC2,4-dimethyl-9-[2-(4-nitrophenyl)ethyl]-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride
SMILESCC1C[N+]2(CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)CC(C)O1.[Cl-]
InChIInChI=1S/C18H28N3O3.ClH/c1-15-13-21(14-16(2)24-15)11-9-19(10-12-21)8-7-17-3-5-18(6-4-17)20(22)23;/h3-6,15-16H,7-14H2,1-2H3;1H/q+1;/p-1
InChIKeyVSXUBEMWMKRIAN-UHFFFAOYSA-M
MW369.89 g/mol
LogP-0.92
Rot. Bonds4

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

2,4-dimethyl-9-[2-(4-nitrophenyl)ethyl]-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride (PubChem CID 24758382) has the molecular formula C18H28ClN3O3 and a molecular weight of 369.89 g/mol. Its IUPAC name is 2,4-dimethyl-9-[2-(4-nitrophenyl)ethyl]-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride.

Molecular Properties

Compound Name2,4-dimethyl-9-[2-(4-nitrophenyl)ethyl]-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride
PubChem CID24758382
Molecular FormulaC18H28ClN3O3
Molecular Weight369.89 g/mol
Exact Mass369.18
IUPAC Name2,4-dimethyl-9-[2-(4-nitrophenyl)ethyl]-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride
SMILESCC1C[N+]2(CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)CC(C)O1.[Cl-]
InChIInChI=1S/C18H28N3O3.ClH/c1-15-13-21(14-16(2)24-15)11-9-19(10-12-21)8-7-17-3-5-18(6-4-17)20(22)23;/h3-6,15-16H,7-14H2,1-2H3;1H/q+1;/p-1
InChIKeyVSXUBEMWMKRIAN-UHFFFAOYSA-M
XLogP-0.92
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 5-0.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-[2-(4-nitrophenyl)ethyl]-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride?
The IUPAC name of 2,4-dimethyl-9-[2-(4-nitrophenyl)ethyl]-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride (CID 24758382) is 2,4-dimethyl-9-[2-(4-nitrophenyl)ethyl]-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride.
What is the SMILES notation for 2,4-dimethyl-9-[2-(4-nitrophenyl)ethyl]-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride?
The canonical SMILES for 2,4-dimethyl-9-[2-(4-nitrophenyl)ethyl]-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride is CC1C[N+]2(CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)CC(C)O1.[Cl-].
What is the InChIKey of 2,4-dimethyl-9-[2-(4-nitrophenyl)ethyl]-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride?
The InChIKey is VSXUBEMWMKRIAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H28N3O3.ClH/c1-15-13-21(14-16(2)24-15)11-9-19(10-12-21)8-7-17-3-5-18(6-4-17)20(22)23;/h3-6,15-16H,7-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2,4-dimethyl-9-[2-(4-nitrophenyl)ethyl]-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride?
2,4-dimethyl-9-[2-(4-nitrophenyl)ethyl]-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride has a molecular weight of 369.89 g/mol, XLogP of -0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-9-[2-(4-nitrophenyl)ethyl]-3-oxa-9-aza-6-azoniaspiro[5.5]undecane chloride is sourced from PubChem (CID 24758382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).